5-(methoxycarbonyl)pyridine-3-carboxylic acid

• ChemBase ID: 63684
• Molecular Formular: C8H7NO4
• Molecular Mass: 181.14548
• Monoisotopic Mass: 181.03750771
• SMILES: c1(cncc(c1)C(=O)OC)C(=O)O
• Canonical SMILES: COC(=O)c1cc(cnc1)C(=O)O
• InChI: InChI=1S/C8H7NO4/c1-13-8(12)6-2-5(7(10)11)3-9-4-6/h2-4H,1H3,(H,10,11)
• InChIKey: GUXKBDHITFXEJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(methoxycarbonyl)pyridine-3-carboxylic acid
• IUPAC Traditional name: 5-(methoxycarbonyl)pyridine-3-carboxylic acid
• Synonyms: 5-(Methoxycarbonyl)nicotinic acid; 5-(methoxycarbonyl)pyridine-3-carboxylic acid

Database IDs

• CAS Number: 5027-65-6
• MDL Number: MFCD07367955
• PubChem SID: 162029423
• PubChem CID: 19881638

CALCULATED PROPERTIES

• Acid pKa: 3.7049835
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3892589
• LogD (pH = 7.4): -2.8917058
• Log P: 0.41663325
• Molar Refractivity: 43.1826 cm^3
• Polarizability: 16.310417 Å^3
• Polar Surface Area: 76.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 225 - 227°C
• Hydrophobicity(logP): 0.814

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%