6-(methoxycarbonyl)pyridine-3-carboxylic acid

• ChemBase ID: 101839
• Molecular Formular: C8H7NO4
• Molecular Mass: 181.14548
• Monoisotopic Mass: 181.03750771
• SMILES: c1(C(=O)O)cnc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cn1)C(=O)O
• InChI: InChI=1S/C8H7NO4/c1-13-8(12)6-3-2-5(4-9-6)7(10)11/h2-4H,1H3,(H,10,11)
• InChIKey: QRSXLMSDECGEOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(methoxycarbonyl)pyridine-3-carboxylic acid
• IUPAC Traditional name: 6-(methoxycarbonyl)pyridine-3-carboxylic acid
• Synonyms: 2-methyl hydrogen pyridine-2,5-dicarboxylate; 6-(methoxycarbonyl)nicotinic acid

Database IDs

• CAS Number: 17874-76-9
• MDL Number: MFCD09702182
• PubChem SID: 162089175
• PubChem CID: 579631

CALCULATED PROPERTIES

• Acid pKa: 3.677173
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2194436
• LogD (pH = 7.4): -2.712468
• Log P: 0.6024836
• Molar Refractivity: 42.8106 cm^3
• Polarizability: 16.316425 Å^3
• Polar Surface Area: 76.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 210 - 212°C
• Hydrophobicity(logP): 0.414

Product Information

• Purity: 95%; 95+%; 97%