methyl 4-methylpyridine-3-carboxylate hydrochloride

• ChemBase ID: 292923
• Molecular Formular: C8H10ClNO2
• Molecular Mass: 187.6235
• Monoisotopic Mass: 187.04000625
• SMILES: O=C(OC)c1cnccc1C.Cl
• Canonical SMILES: Cc1ccncc1C(=O)OC.Cl
• InChI: InChI=1S/C8H9NO2.ClH/c1-6-3-4-9-5-7(6)8(10)11-2;/h3-5H,1-2H3;1H
• InChIKey: OHWYIAUAYMJMOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-methylpyridine-3-carboxylate hydrochloride
• IUPAC Traditional name: methyl 4-methylpyridine-3-carboxylate hydrochloride
• Synonyms: Methyl 4-methylnicotinate hydrochloride

Database IDs

• CAS Number: 1352443-13-0
• PubChem SID: 180678454
• PubChem CID: 70700948

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2485358
• LogD (pH = 7.4): 1.27216
• Log P: 1.2724718
• Molar Refractivity: 40.9676 cm^3
• Polarizability: 15.62511 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%