6-(methylcarbamoyl)pyridine-2-carboxylic acid

• ChemBase ID: 236907
• Molecular Formular: C8H8N2O3
• Molecular Mass: 180.16072
• Monoisotopic Mass: 180.05349213
• SMILES: n1c(C(=O)NC)cccc1C(=O)O
• Canonical SMILES: CNC(=O)c1cccc(n1)C(=O)O
• InChI: InChI=1S/C8H8N2O3/c1-9-7(11)5-3-2-4-6(10-5)8(12)13/h2-4H,1H3,(H,9,11)(H,12,13)
• InChIKey: NPBRDFPBRHOBAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(methylcarbamoyl)pyridine-2-carboxylic acid
• IUPAC Traditional name: 6-(methylcarbamoyl)pyridine-2-carboxylic acid
• Synonyms: 6-(methylcarbamoyl)pyridine-2-carboxylic acid

Database IDs

• MDL Number: MFCD11042983
• PubChem SID: 164292817
• PubChem CID: 43558273

CALCULATED PROPERTIES

• Polarizability: 16.553291 Å^3
• Polar Surface Area: 79.29 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 3.588839
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.6504892
• LogD (pH = 7.4): -3.0889697
• Log P: 0.2591733
• Molar Refractivity: 44.3884 cm^3

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.579

Product Information

• Purity: 95%