benzyl 6-methylpyridine-3-carboxylate

• ChemBase ID: 89538
• Molecular Formular: C14H13NO2
• Molecular Mass: 227.25852
• Monoisotopic Mass: 227.09462866
• SMILES: n1cc(ccc1C)C(=O)OCc1ccccc1
• Canonical SMILES: Cc1ccc(cn1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C14H13NO2/c1-11-7-8-13(9-15-11)14(16)17-10-12-5-3-2-4-6-12/h2-9H,10H2,1H3
• InChIKey: IPQRAUYMTFBYLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 6-methylpyridine-3-carboxylate
• IUPAC Traditional name: benzyl 6-methylpyridine-3-carboxylate
• Synonyms: Benzyl 6-methylpyridine-3-carboxylate; 5-[(Benzyloxy)carbonyl]-2-methylpyridine; Benzyl 6-methylnicotinate

Database IDs

• PubChem SID: 162104697
• PubChem CID: 20795982

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.601263
• LogD (pH = 7.4): 2.6147192
• Log P: 2.6148937
• Molar Refractivity: 65.1305 cm^3
• Polarizability: 25.20545 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon