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Showing NP-Card for 4-butylpyridine (NP0164844)

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Record Information
Version2.0
Created at2022-09-02 23:48:19 UTC
Updated at2022-09-02 23:48:19 UTC
NP-MRD IDNP0164844
Secondary Accession NumbersNone
Natural Product Identification
Common Name4-butylpyridine
Description 4-butylpyridine is found in Mentha arvensis. 4-Butylpyridine is a very strong basic compound (based on its pKa).
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0164844 (4-butylpyridine)


  Mrv1652304272018192D          

 10 10  0  0  0  0            999 V2000
    2.8875    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  9  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 10  2  0  0  0  0
M  END
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3D MOL for NP0164844 (4-butylpyridine)

     RDKit          3D

 23 23  0  0  0  0  0  0  0  0999 V2000
    3.1565   -0.3445    0.3035 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5104    0.2208   -0.9332 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0377   -0.1253   -1.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2964    0.4155    0.1669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1281    0.1463    0.2055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9949    1.0557   -0.3860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3566    0.8785   -0.3951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8672   -0.2314    0.1995 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0802   -1.1495    0.7895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7279   -0.9478    0.7837 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5193   -1.1756    0.7236 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3456    0.4353    1.0591 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1150   -0.8126    0.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0463   -0.0748   -1.8578 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5713    1.3459   -0.8554 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9755   -1.2439   -0.9604 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6716    0.1784   -1.9788 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7486    0.0794    1.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4479    1.5356    0.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6197    1.9609   -0.8742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0567    1.5660   -0.8458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5083   -2.0360    1.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1027   -1.6769    1.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  2 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  4 19  1  0
  6 20  1  0
  7 21  1  0
  9 22  1  0
 10 23  1  0
M  END
Download

3D SDF for NP0164844 (4-butylpyridine)


  Mrv1652304272018192D          

 10 10  0  0  0  0            999 V2000
    2.8875    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  9  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 10  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0164844

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCC1=CC=NC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H13N/c1-2-3-4-9-5-7-10-8-6-9/h5-8H,2-4H2,1H3

> <INCHI_KEY>
LWMDPZVQAMQFOC-UHFFFAOYSA-N

> <FORMULA>
C9H13N

> <MOLECULAR_WEIGHT>
135.21

> <EXACT_MASS>
135.104799423

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
16.29973827345958

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-butylpyridine

> <ALOGPS_LOGP>
2.84

> <JCHEM_LOGP>
2.602700773333334

> <ALOGPS_LOGS>
-1.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.724003915398661

> <JCHEM_POLAR_SURFACE_AREA>
12.89

> <JCHEM_REFRACTIVITY>
42.7453

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.91e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pyridine, 4-butyl-

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0164844 (4-butylpyridine)

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PDB for NP0164844 (4-butylpyridine)
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       5.390   4.001   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.850   4.001   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.080   2.667   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.540   2.667   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  C   UNK     0       0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.540   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.770   1.334   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      -0.770  -1.334   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    9                                                       
CONECT    5    7    9                                                       
CONECT    6    8    9                                                       
CONECT    7    5   10                                                       
CONECT    8    6   10                                                       
CONECT    9    4    5    6                                                  
CONECT   10    7    8                                                       
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END

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3D PDB for NP0164844 (4-butylpyridine)
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SMILES for NP0164844 (4-butylpyridine)
CCCCC1=CC=NC=C1
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INCHI for NP0164844 (4-butylpyridine)
InChI=1S/C9H13N/c1-2-3-4-9-5-7-10-8-6-9/h5-8H,2-4H2,1H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC9H13N
Average Mass135.2100 Da
Monoisotopic Mass135.10480 Da
IUPAC Name4-butylpyridine
Traditional Namepyridine, 4-butyl-
CAS Registry NumberNot Available
SMILES
CCCCC1=CC=NC=C1
InChI Identifier
InChI=1S/C9H13N/c1-2-3-4-9-5-7-10-8-6-9/h5-8H,2-4H2,1H3
InChI KeyLWMDPZVQAMQFOC-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 Origin
Species NameSourceReference
Mentha arvensisLOTUS Database
Chemical Taxonomy
ClassificationNot classified
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
logP2.84ALOGPS
logP2.6ChemAxon
logS-1.4ALOGPS
pKa (Strongest Basic)5.72ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.89 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity42.75 m³·mol⁻¹ChemAxon
Polarizability16.3 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 IDNot Available
KNApSAcK IDNot Available
Chemspider ID122078  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound138459  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]