3-Methyl-pyridine

ID: ALA15722

Chembl Id: CHEMBL15722

Cas Number: 108-99-6

PubChem CID: 7970

Product Number: W12221

Max Phase: Preclinical

Molecular Formula: C6H7N

Molecular Weight: 93.13

Molecule Type: Small molecule

Names and Identifiers

Synonyms: 3-Picoline | 3-METHYLPYRIDINE|3-Picoline|108-99-6|beta-Picoline|Pyridine, 3-methyl-|m-Picoline|m-Methylpyridine|B-Picoline|beta-Methylpyridine|3-Methyl pyridine|.beta.-Picoline|NSC 18251|3-Mepy|.beta.-Methylpyridine|CCRIS 1722|HSDB 4254|EINECS 203-636-9|UNII-B083J4KF7F|B083J4KF7F|DTXSID9021897|CHEBI:39922|AI3-24110|3-Methylpyridine-d7|NSC-18251|METHYLPYRIDINE, 3-|DTXCID201897|EC 203-636-9|meta-Methylpyridine|CAS-108-99-6|3-methypyridine|5-methylpyridine|3-methyl pyridin|pyridine, 3-methyl|MFCD00Show More⌵

Canonical SMILES:  Cc1cccnc1

Standard InChI:  InChI=1S/C6H7N/c1-6-3-2-4-7-5-6/h2-5H,1H3

Standard InChI Key:  ITQTTZVARXURQS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA15722

   3-METHYLPYRIDINE

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 93.13

Molecular Weight (Monoisotopic): 93.0578

AlogP: 1.39

#Rotatable Bonds: ┄

Polar Surface Area: 12.89

Molecular Species: NEUTRAL

HBA: 1

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 1

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 5.63

CX LogP: 1.27

CX LogD: 1.26

Aromatic Rings: 1

Heavy Atoms: 7

QED Weighted: 0.47

Np Likeness Score: -1.71

References

1. Tanouchi T, Kawamura M, Ohyama I, Kajiwara I, Iguchi Y, Okada T, Miyamoto T, Taniguchi K, Hayashi M, Iizuka K, Nakazawa M..  (1981)  Highly selective inhibitors of thromboxane synthetase. 2. Pyridine derivatives.,  24  (10): [PMID:7199089] [10.1021/jm00142a006]

2. Sloan JW, Martin WR, Hook R, Hernandez J..  (1985)  Structure-activity relationships of some pyridine, piperidine, and pyrrolidine analogues for enhancing and inhibiting the binding of (+/-)-[3H]nicotine to the rat brain P2 preparation.,  28  (9): [PMID:4032427] [10.1021/jm00147a021]

3. PubChem BioAssay data set, 

4. PubChem BioAssay data set, 

5. PubChem BioAssay data set, 

6. PubChem BioAssay data set, 

7. Mirrlees MS, Moulton SJ, Murphy CT, Taylor PJ..  (1976)  Direct measurement of octanol-water partition coefficients by high-pressure liquid chromatography.,  19  (5): [PMID:1271403] [10.1021/jm00227a008]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays