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Showing NP-Card for 4-Methylpyridine (NP0046455)

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Record Information
Version2.0
Created at2022-03-17 20:01:21 UTC
Updated at2022-03-17 20:01:21 UTC
NP-MRD IDNP0046455
Secondary Accession NumbersNone
Natural Product Identification
Common Name4-Methylpyridine
Description 4-Methylpyridine is found in Camellia sinensis and Nicotiana tabacum. 4-Methylpyridine was first documented in 2005 (PMID: 16159265).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0046455 (4-Methylpyridine)


  Mrv1652304272018142D          

  7  7  0  0  0  0            999 V2000
    0.8250    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  4  2  0  0  0  0
  2  6  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  7  2  0  0  0  0
M  END
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3D MOL for NP0046455 (4-Methylpyridine)

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3D SDF for NP0046455 (4-Methylpyridine)

  Mrv1652304272018142D          

  7  7  0  0  0  0            999 V2000
    0.8250    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  4  2  0  0  0  0
  2  6  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  7  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0046455

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=CC=NC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C6H7N/c1-6-2-4-7-5-3-6/h2-5H,1H3

> <INCHI_KEY>
FKNQCJSGGFJEIZ-UHFFFAOYSA-N

> <FORMULA>
C6H7N

> <MOLECULAR_WEIGHT>
93.1265

> <EXACT_MASS>
93.057849229

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
10.303953264770996

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-methylpyridine

> <ALOGPS_LOGP>
1.14

> <JCHEM_LOGP>
1.2689947783333335

> <ALOGPS_LOGS>
0.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.849412521114263

> <JCHEM_POLAR_SURFACE_AREA>
12.89

> <JCHEM_REFRACTIVITY>
28.9423

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.95e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-methylpyridine

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0046455 (4-Methylpyridine)
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PDB for NP0046455 (4-Methylpyridine)
HEADER    PROTEIN                                 27-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-APR-20         0                                  
HETATM    1  C   UNK     0       1.540   2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.770   1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.540   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.770   1.334   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      -0.770  -1.334   0.000  0.00  0.00           N+0
CONECT    1    6                                                            
CONECT    2    4    6                                                       
CONECT    3    5    6                                                       
CONECT    4    2    7                                                       
CONECT    5    3    7                                                       
CONECT    6    1    2    3                                                  
CONECT    7    4    5                                                       
MASTER        0    0    0    0    0    0    0    0    7    0   14    0
END

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3D PDB for NP0046455 (4-Methylpyridine)
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SMILES for NP0046455 (4-Methylpyridine)
CC1=CC=NC=C1
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INCHI for NP0046455 (4-Methylpyridine)
InChI=1S/C6H7N/c1-6-2-4-7-5-3-6/h2-5H,1H3
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View in JSmol
Synonyms
ValueSource
4-MepyChEBI
4-PicolineChEBI
gamma-PicolineChEBI
p-MethylpyridineChEBI
p-PicolineChEBI
g-PicolineGenerator
Γ-picolineGenerator
4-MethylpyridiniumMeSH
Chemical FormulaC6H7N
Average Mass93.1265 Da
Monoisotopic Mass93.05785 Da
IUPAC Name4-methylpyridine
Traditional Name4-methylpyridine
CAS Registry Number108-89-4
SMILES
CC1=CC=NC=C1
InChI Identifier
InChI=1S/C6H7N/c1-6-2-4-7-5-3-6/h2-5H,1H3
InChI KeyFKNQCJSGGFJEIZ-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Camellia sinensisLOTUS Database
Ficus caricaFooDB
Nicotiana tabacumLOTUS Database
Zea mays L.FooDB
    • Carlos Macku, and Takayuki Shibamoto. Headspace volatile compounds formed from heated corn oil an...
Chemical Taxonomy
Description Belongs to the class of organic compounds known as methylpyridines. These are organic compounds containing a pyridine ring substituted at one or more positions by a methyl group.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassPyridines and derivatives  
Sub ClassMethylpyridines  
Direct ParentMethylpyridines  
Alternative Parents
Substituents
  • Methylpyridine
    • 

  • Heteroaromatic compound
    • 

  • Azacycle
    • 

  • Organic nitrogen compound
    • 

  • Organopnictogen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organonitrogen compound
    • 

  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
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
logP1.14ALOGPS
logP1.27ChemAxon
logS0.32ALOGPS
pKa (Strongest Basic)5.85ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.89 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity28.94 m³·mol⁻¹ChemAxon
Polarizability10.3 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB004424  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia Link4-Methylpyridine  
METLIN IDNot Available
PubChem Compound7963  
PDB IDNot Available
ChEBI ID32547  
Good Scents IDNot Available
References
General References
  1. Zong R, Thummel RP: A new family of Ru complexes for water oxidation. J Am Chem Soc. 2005 Sep 21;127(37):12802-3. doi: 10.1021/ja054791m. [PubMed:16159265  ] 
  2. Furic K, Kodrin I, Kukovec BM, Mihalic Z, Popovic Z: Vibrational spectroscopic and DFT calculation studies of cobalt(II) complexes with 3-hydroxypicolinic acid. Spectrochim Acta A Mol Biomol Spectrosc. 2013 Jan 15;101:273-82. doi: 10.1016/j.saa.2012.09.074. Epub 2012 Oct 4. [PubMed:23103469  ]