2-(methoxycarbonyl)pyridine-3-carboxylic acid

• ChemBase ID: 115139
• Molecular Formular: C8H7NO4
• Molecular Mass: 181.14548
• Monoisotopic Mass: 181.03750771
• SMILES: c1(c(C(=O)OC)nccc1)C(=O)O
• Canonical SMILES: COC(=O)c1ncccc1C(=O)O
• InChI: InChI=1S/C8H7NO4/c1-13-8(12)6-5(7(10)11)3-2-4-9-6/h2-4H,1H3,(H,10,11)
• InChIKey: OSSIORZYXTUXBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methoxycarbonyl)pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-(methoxycarbonyl)pyridine-3-carboxylic acid
• Synonyms: 2-(Methoxycarbonyl)nicotinic acid

Database IDs

• CAS Number: 24195-07-1
• MDL Number: MFCD00111560
• PubChem SID: 162100067
• PubChem CID: 98626

CALCULATED PROPERTIES

• Acid pKa: 3.917019
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.9885209
• LogD (pH = 7.4): -2.6031415
• Log P: 0.6024836
• Molar Refractivity: 42.8106 cm^3
• Polarizability: 16.318378 Å^3
• Polar Surface Area: 76.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.251

Product Information

• Purity: 95+%