1-methyl-1H,2H,3H-imidazo[4,5-c]pyridin-2-one

• ChemBase ID: 279139
• Molecular Formular: C7H7N3O
• Molecular Mass: 149.14998
• Monoisotopic Mass: 149.05891186
• SMILES: c1(=O)n(c2c([nH]1)cncc2)C
• Canonical SMILES: Cn1c(=O)[nH]c2c1ccnc2
• InChI: InChI=1S/C7H7N3O/c1-10-6-2-3-8-4-5(6)9-7(10)11/h2-4H,1H3,(H,9,11)
• InChIKey: YMJWXQIUTGOQMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-1H,2H,3H-imidazo[4,5-c]pyridin-2-one
• IUPAC Traditional name: 1-methyl-3H-imidazo[4,5-c]pyridin-2-one
• Synonyms: 1-methyl-1H,2H,3H-imidazo[4,5-c]pyridin-2-one

Database IDs

• MDL Number: MFCD18258912
• PubChem SID: 164335049
• PubChem CID: 12299353

CALCULATED PROPERTIES

• Acid pKa: 12.27221
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.03686305
• LogD (pH = 7.4): -0.027391713
• Log P: -0.02726368
• Molar Refractivity: 40.9538 cm^3
• Polarizability: 14.730987 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 266 - 268°C
• Hydrophobicity(logP): 0.792

Product Information

• Purity: 95%