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

• ChemBase ID: 71304
• Molecular Formular: C11H13N3O
• Molecular Mass: 203.24042
• Monoisotopic Mass: 203.10586205
• SMILES: c1(=O)[nH]c2c(n1C1CCCC1)cccn2
• Canonical SMILES: O=c1[nH]c2c(n1C1CCCC1)cccn2
• InChI: InChI=1S/C11H13N3O/c15-11-13-10-9(6-3-7-12-10)14(11)8-4-1-2-5-8/h3,6-8H,1-2,4-5H2,(H,12,13,15)
• InChIKey: WPEWVIVXCJELQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22375450
• PubChem SID: 162036894
• PubChem CID: 66545141

CALCULATED PROPERTIES

• Acid pKa: 10.688357
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9199805
• LogD (pH = 7.4): 1.9216589
• Log P: 1.9218957
• Molar Refractivity: 57.6805 cm^3
• Polarizability: 21.35245 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 177 - 180 °C; 177-180°C

Safety Information

• Storage Warning: IRRITANT

Product Information

• Purity: >97%; 97%