3-(2H3)methyl(2H4)pyridine

• ChemBase ID: 176718
• Molecular Formular: C6H7N
• Molecular Mass: 93.12648
• Monoisotopic Mass: 93.05784923
• SMILES: c1cncc(c1)C
• Canonical SMILES: Cc1cccnc1
• InChI: InChI=1S/C6H7N/c1-6-3-2-4-7-5-6/h2-5H,1H3
• InChIKey: ITQTTZVARXURQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(^2H₃)methyl(^2H₄)pyridine
• IUPAC Traditional name: 3-(^2H₃)methyl(^2H₄)pyridine
• Synonyms: 3-Methylpyridine-d7; NSC 18251-d7; m-Methylpyridine-d7; m-Picoline-d7; β-Methylpyridine-d7; β-Picoline-d7; 3-Picoline-d7

Database IDs

• PubChem SID: 164232628
• PubChem CID: 57608154

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.95581096
• LogD (pH = 7.4): 1.2624754
• Log P: 1.2689948
• Molar Refractivity: 28.9423 cm^3
• Polarizability: 11.314589 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - P437202

A useful precursor to agrochemicals and antidotes for organophosphate poisoning.

REFERENCES

• Qiao, L., et al.: Bioorg. Med. Chem. Lett., 19, 6122 (2009)
• Giri, A., et al.: Food Chem., 120, 621 (2009)
• Farrer, N., et al.: Chem. Res. Toxicol., 23, 413 (2009)