3-(methoxycarbonyl)pyridine-2-carboxylic acid

• ChemBase ID: 113945
• Molecular Formular: C8H7NO4
• Molecular Mass: 181.14548
• Monoisotopic Mass: 181.03750771
• SMILES: c1(c(C(=O)O)nccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1cccnc1C(=O)O
• InChI: InChI=1S/C8H7NO4/c1-13-8(12)5-3-2-4-9-6(5)7(10)11/h2-4H,1H3,(H,10,11)
• InChIKey: PRENKBUQKMUCHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 24195-02-6
• MDL Number: MFCD09029318
• PubChem SID: 162098925
• PubChem CID: 290697

CALCULATED PROPERTIES

• Acid pKa: 0.59603506
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1798271
• LogD (pH = 7.4): -2.5640545
• Log P: 0.80248356
• Molar Refractivity: 42.8106 cm^3
• Polarizability: 16.318342 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
• Hydrophobicity(logP): 0.114

Product Information

• Purity: 95%; 95+%