6-(methoxycarbonyl)pyridine-2-carboxylic acid

• ChemBase ID: 69609
• Molecular Formular: C8H7NO4
• Molecular Mass: 181.14548
• Monoisotopic Mass: 181.03750771
• SMILES: c1(cccc(n1)C(=O)O)C(=O)OC
• Canonical SMILES: COC(=O)c1cccc(n1)C(=O)O
• InChI: InChI=1S/C8H7NO4/c1-13-8(12)6-4-2-3-5(9-6)7(10)11/h2-4H,1H3,(H,10,11)
• InChIKey: VWIOMFMPIVMLIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(methoxycarbonyl)pyridine-2-carboxylic acid
• IUPAC Traditional name: 6-(methoxycarbonyl)pyridine-2-carboxylic acid
• Synonyms: 6-(Methoxycarbonyl)picolinic acid; 6-(methoxycarbonyl)pyridine-2-carboxylic acid; 2,6-Pyridinedicarboxylic acid monomethyl ester

Database IDs

• CAS Number: 7170-36-7
• MDL Number: MFCD00806109
• PubChem SID: 162035335
• PubChem CID: 4019172

CALCULATED PROPERTIES

• Acid pKa: 3.611152
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.9340203
• LogD (pH = 7.4): -2.3641138
• Log P: 0.98833394
• Molar Refractivity: 42.4386 cm^3
• Polarizability: 16.321226 Å^3
• Polar Surface Area: 76.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C
• Hydrophobicity(logP): 0.834

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%