6-(methylcarbamoyl)pyridine-3-carboxylic acid

• ChemBase ID: 270245
• Molecular Formular: C8H8N2O3
• Molecular Mass: 180.16072
• Monoisotopic Mass: 180.05349213
• SMILES: c1(C(=O)O)cnc(C(=O)NC)cc1
• Canonical SMILES: CNC(=O)c1ccc(cn1)C(=O)O
• InChI: InChI=1S/C8H8N2O3/c1-9-7(11)6-3-2-5(4-10-6)8(12)13/h2-4H,1H3,(H,9,11)(H,12,13)
• InChIKey: BQQJATHOMQIZIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(methylcarbamoyl)pyridine-3-carboxylic acid
• IUPAC Traditional name: 6-(methylcarbamoyl)pyridine-3-carboxylic acid
• Synonyms: 6-(methylcarbamoyl)pyridine-3-carboxylic acid

Database IDs

• MDL Number: MFCD12172533
• PubChem SID: 164326155
• PubChem CID: 15185418

CALCULATED PROPERTIES

• Acid pKa: 3.6935852
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.9317819
• LogD (pH = 7.4): -3.4347644
• Log P: -0.12667702
• Molar Refractivity: 44.7604 cm^3
• Polarizability: 16.548235 Å^3
• Polar Surface Area: 79.29 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 263 - 265°C
• Hydrophobicity(logP): 0.579

Product Information

• Purity: 95%