1-cyclohexyl-1H,2H,3H-imidazo[4,5-b]pyridin-2-one

• ChemBase ID: 66037
• Molecular Formular: C12H15N3O
• Molecular Mass: 217.267
• Monoisotopic Mass: 217.12151212
• SMILES: c1(=O)[nH]c2c(n1C1CCCCC1)cccn2
• Canonical SMILES: O=c1[nH]c2c(n1C1CCCCC1)cccn2
• InChI: InChI=1S/C12H15N3O/c16-12-14-11-10(7-4-8-13-11)15(12)9-5-2-1-3-6-9/h4,7-9H,1-3,5-6H2,(H,13,14,16)
• InChIKey: RXPGJEKERBHADP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclohexyl-1H,2H,3H-imidazo[4,5-b]pyridin-2-one
• IUPAC Traditional name: 1-cyclohexyl-3H-imidazo[4,5-b]pyridin-2-one
• Synonyms: 1-Cyclohexyl-1H,2H,3H-imidazo[4,5-b]pyridin-2-one

Database IDs

• MDL Number: MFCD22126108
• PubChem SID: 162031776
• PubChem CID: 59568642

CALCULATED PROPERTIES

• Acid pKa: 10.688357
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3645492
• LogD (pH = 7.4): 2.3662276
• Log P: 2.3664644
• Molar Refractivity: 62.2815 cm^3
• Polarizability: 23.189915 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 224 - 228 °C; 224-228°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%