2-(methoxycarbonyl)pyridine-4-carboxylic acid

• ChemBase ID: 234856
• Molecular Formular: C8H7NO4
• Molecular Mass: 181.14548
• Monoisotopic Mass: 181.03750771
• SMILES: c1(C(=O)OC)cc(C(=O)O)ccn1
• Canonical SMILES: COC(=O)c1cc(ccn1)C(=O)O
• InChI: InChI=1S/C8H7NO4/c1-13-8(12)6-4-5(7(10)11)2-3-9-6/h2-4H,1H3,(H,10,11)
• InChIKey: MAFJOMAYYKSZOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methoxycarbonyl)pyridine-4-carboxylic acid
• IUPAC Traditional name: 2-(methoxycarbonyl)pyridine-4-carboxylic acid
• Synonyms: 2-(methoxycarbonyl)pyridine-4-carboxylic acid

Database IDs

• MDL Number: MFCD00661398
• PubChem SID: 164290766
• PubChem CID: 18753310

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 3.5723577
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3197827
• LogD (pH = 7.4): -2.7500904
• Log P: 0.6024836
• Molar Refractivity: 42.8106 cm^3
• Polarizability: 16.31585 Å^3
• Polar Surface Area: 76.49 Å^2
• Rotatable Bonds: 3

PROPERTIES

Physical Property

• Melting Point: 233 - 235°C
• Hydrophobicity(logP): 0.414

Product Information

• Purity: 95%