methyl 4-methoxypyridine-3-carboxylate

• ChemBase ID: 90163
• Molecular Formular: C8H9NO3
• Molecular Mass: 167.16196
• Monoisotopic Mass: 167.05824315
• SMILES: n1ccc(c(c1)C(=O)OC)OC
• Canonical SMILES: COC(=O)c1cnccc1OC
• InChI: InChI=1S/C8H9NO3/c1-11-7-3-4-9-5-6(7)8(10)12-2/h3-5H,1-2H3
• InChIKey: GPYPBIOSNPTCAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-methoxypyridine-3-carboxylate
• IUPAC Traditional name: methyl 4-methoxypyridine-3-carboxylate
• Synonyms: Methyl 4-methoxypyridine-3-carboxylate; 4-Methoxy-3-(methoxycarbonyl)pyridine; Methyl 4-methoxynicotinate

Database IDs

• CAS Number: 10177-32-9
• MDL Number: MFCD09864940
• PubChem SID: 162077003
• PubChem CID: 10678657

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.51414335
• LogD (pH = 7.4): 0.60013294
• Log P: 0.6013791
• Molar Refractivity: 42.3896 cm^3
• Polarizability: 16.411764 Å^3
• Polar Surface Area: 48.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 82-85°C

Safety Information

• Storage Warning: Irritant/Store under Argon/Keep Cold