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Showing NP-Card for 2-methyl-2h-pyridine-1,3-dicarboxylic acid (NP0172854)

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Record Information
Version2.0
Created at2022-09-03 09:52:29 UTC
Updated at2022-09-03 09:52:29 UTC
NP-MRD IDNP0172854
Secondary Accession NumbersNone
Natural Product Identification
Common Name2-methyl-2h-pyridine-1,3-dicarboxylic acid
Description2-Methyl-1,2-dihydropyridine-1,3-dicarboxylic acid belongs to the class of organic compounds known as dihydropyridinecarboxylic acids and derivatives. Dihydropyridinecarboxylic acids and derivatives are compounds containing a dihydropyridine moiety bearing a carboxylic acid group. Based on a literature review very few articles have been published on 2-methyl-1,2-dihydropyridine-1,3-dicarboxylic acid.
Structure
Thumb
MOL3D MOLSDFPDBSMILESInChI

MOL for NP0172854 (2-methyl-2h-pyridine-1,3-dicarboxylic acid)


  Mrv1652309032211522D          

 13 13  0  0  0  0            999 V2000
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  3  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
M  END
Download

3D MOL for NP0172854 (2-methyl-2h-pyridine-1,3-dicarboxylic acid)

     RDKit          3D

 22 22  0  0  0  0  0  0  0  0999 V2000
    0.4703   -1.8067   -0.6139 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1441   -0.6291    0.2845 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2224   -0.1431    0.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3880   -1.0503    0.1124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2671   -2.2912    0.2909 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6754   -0.5829   -0.0664 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4555    1.1340   -0.0981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4259    2.1670   -0.1424 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8123    1.7375    0.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1248    0.3842    0.2410 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5195    0.0600    0.4163 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8872   -1.1395    0.6122 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5138    1.0261    0.3804 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3040   -1.5266   -1.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7566   -2.6605    0.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4489   -2.0766   -1.1505 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1738   -1.0437    1.3456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9520   -0.2745   -1.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5013    1.4678   -0.2388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6623    3.2127   -0.3049 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6223    2.4908    0.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6699    1.5446    1.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2 10  1  0
 10  9  1  0
  9  8  2  0
  8  7  1  0
  7  3  2  0
  3  4  1  0
  4  6  1  0
  4  5  2  0
 10 11  1  0
 11 13  1  0
 11 12  2  0
  3  2  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  1
  9 21  1  0
  8 20  1  0
  7 19  1  0
  6 18  1  0
 13 22  1  0
M  END
Download

3D SDF for NP0172854 (2-methyl-2h-pyridine-1,3-dicarboxylic acid)


  Mrv1652309032211522D          

 13 13  0  0  0  0            999 V2000
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  3  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0172854

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1N(C=CC=C1C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H9NO4/c1-5-6(7(10)11)3-2-4-9(5)8(12)13/h2-5H,1H3,(H,10,11)(H,12,13)

> <INCHI_KEY>
YBPLIVWUFVPBEW-UHFFFAOYSA-N

> <FORMULA>
C8H9NO4

> <MOLECULAR_WEIGHT>
183.163

> <EXACT_MASS>
183.053157774

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
16.922738475299415

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-methyl-1,2-dihydropyridine-1,3-dicarboxylic acid

> <ALOGPS_LOGP>
0.75

> <JCHEM_LOGP>
0.3984207586666666

> <ALOGPS_LOGS>
-1.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.402520690800406

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.502250245703677

> <JCHEM_POLAR_SURFACE_AREA>
77.84

> <JCHEM_REFRACTIVITY>
44.7295

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.29e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methyl-2H-pyridine-1,3-dicarboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0172854 (2-methyl-2h-pyridine-1,3-dicarboxylic acid)

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PDB for NP0172854 (2-methyl-2h-pyridine-1,3-dicarboxylic acid)
HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       0.000   1.540   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -2.667   1.540   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   10                                                  
CONECT    3    2    4    7                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4                                                            
CONECT    7    3    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    2   11                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END

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3D PDB for NP0172854 (2-methyl-2h-pyridine-1,3-dicarboxylic acid)
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SMILES for NP0172854 (2-methyl-2h-pyridine-1,3-dicarboxylic acid)
CC1N(C=CC=C1C(O)=O)C(O)=O
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INCHI for NP0172854 (2-methyl-2h-pyridine-1,3-dicarboxylic acid)
InChI=1S/C8H9NO4/c1-5-6(7(10)11)3-2-4-9(5)8(12)13/h2-5H,1H3,(H,10,11)(H,12,13)
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View in JSmol
Synonyms
ValueSource
2-Methyl-1,2-dihydropyridine-1,3-dicarboxylateGenerator
Chemical FormulaC8H9NO4
Average Mass183.1630 Da
Monoisotopic Mass183.05316 Da
IUPAC Name2-methyl-1,2-dihydropyridine-1,3-dicarboxylic acid
Traditional Name2-methyl-2H-pyridine-1,3-dicarboxylic acid
CAS Registry NumberNot Available
SMILES
CC1N(C=CC=C1C(O)=O)C(O)=O
InChI Identifier
InChI=1S/C8H9NO4/c1-5-6(7(10)11)3-2-4-9(5)8(12)13/h2-5H,1H3,(H,10,11)(H,12,13)
InChI KeyYBPLIVWUFVPBEW-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as dihydropyridinecarboxylic acids and derivatives. Dihydropyridinecarboxylic acids and derivatives are compounds containing a dihydropyridine moiety bearing a carboxylic acid group.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassPyridines and derivatives  
Sub ClassHydropyridines  
Direct ParentDihydropyridinecarboxylic acids and derivatives  
Alternative Parents
Substituents
  • Dihydropyridinecarboxylic acid derivative
    • 

  • Carbonic acid derivative
    • 

  • Carbamic acid derivative
    • 

  • Carbamic acid
    • 

  • Azacycle
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Carboxylic acid
    • 

  • Carboxylic acid derivative
    • 

  • Organic nitrogen compound
    • 

  • Organic oxygen compound
    • 

  • Organopnictogen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Carbonyl group
    • 

  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP0.75ALOGPS
logP0.4ChemAxon
logS-1.2ALOGPS
pKa (Strongest Acidic)3.5ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area77.84 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity44.73 m³·mol⁻¹ChemAxon
Polarizability16.92 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound163192468  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]