4-(methoxycarbonyl)pyridine-3-carboxylic acid

• ChemBase ID: 29843
• Molecular Formular: C8H7NO4
• Molecular Mass: 181.14548
• Monoisotopic Mass: 181.03750771
• SMILES: c1(c(C(=O)OC)ccnc1)C(=O)O
• Canonical SMILES: COC(=O)c1ccncc1C(=O)O
• InChI: InChI=1S/C8H7NO4/c1-13-8(12)5-2-3-9-4-6(5)7(10)11/h2-4H,1H3,(H,10,11)
• InChIKey: QLOYEIURVSRKOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(methoxycarbonyl)pyridine-3-carboxylic acid
• IUPAC Traditional name: 4-(methoxycarbonyl)pyridine-3-carboxylic acid
• Synonyms: 4-(Methoxycarbonyl)nicotinic acid; 4-(methoxycarbonyl)pyridine-3-carboxylic acid

Database IDs

• CAS Number: 24202-74-2
• MDL Number: MFCD00111513
• PubChem SID: 160993150
• PubChem CID: 327525

CALCULATED PROPERTIES

• Acid pKa: 3.9309335
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1822762
• LogD (pH = 7.4): -2.7929964
• Log P: 0.41663325
• Molar Refractivity: 43.1826 cm^3
• Polarizability: 16.313103 Å^3
• Polar Surface Area: 76.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 175 - 177°C; 183 - 185 °C
• Hydrophobicity(logP): -0.086

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 90+%; 95%; 98%