methyl 2-(benzyloxy)pyridine-4-carboxylate

• ChemBase ID: 292667
• Molecular Formular: C14H13NO3
• Molecular Mass: 243.25792
• Monoisotopic Mass: 243.08954328
• SMILES: O=C(OC)c1ccnc(OCc2ccccc2)c1
• Canonical SMILES: COC(=O)c1ccnc(c1)OCc1ccccc1
• InChI: InChI=1S/C14H13NO3/c1-17-14(16)12-7-8-15-13(9-12)18-10-11-5-3-2-4-6-11/h2-9H,10H2,1H3
• InChIKey: WMOAZKXUKZFGFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(benzyloxy)pyridine-4-carboxylate
• IUPAC Traditional name: methyl 2-(benzyloxy)pyridine-4-carboxylate
• Synonyms: Methyl 2-(benzyloxy)isonicotinate

Database IDs

• CAS Number: 467236-26-6
• PubChem SID: 180678198
• PubChem CID: 22926252

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.920285
• LogD (pH = 7.4): 2.9203093
• Log P: 2.9203098
• Molar Refractivity: 67.3157 cm^3
• Polarizability: 25.963192 Å^3
• Polar Surface Area: 48.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%