methyl 5-methylpyridine-2-carboxylate

• ChemBase ID: 289435
• Molecular Formular: C8H9NO2
• Molecular Mass: 151.16256
• Monoisotopic Mass: 151.06332853
• SMILES: O=C(OC)c1ncc(C)cc1
• Canonical SMILES: COC(=O)c1ccc(cn1)C
• InChI: InChI=1S/C8H9NO2/c1-6-3-4-7(9-5-6)8(10)11-2/h3-5H,1-2H3
• InChIKey: GLXLMXAFURBIEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-methylpyridine-2-carboxylate
• IUPAC Traditional name: methyl 5-methylpyridine-2-carboxylate
• Synonyms: Methyl 5-methylpicolinate

Database IDs

• CAS Number: 29681-38-7
• PubChem SID: 180674966
• PubChem CID: 268759

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4577487
• LogD (pH = 7.4): 1.4583149
• Log P: 1.458322
• Molar Refractivity: 40.5956 cm^3
• Polarizability: 15.631733 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%; 98%