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

• ChemBase ID: 71390
• Molecular Formular: C11H12BrN3O
• Molecular Mass: 282.13648
• Monoisotopic Mass: 281.01637402
• SMILES: c1(=O)[nH]c2c(n1C1CCCC1)cc(cn2)Br
• Canonical SMILES: Brc1cnc2c(c1)n(C1CCCC1)c(=O)[nH]2
• InChI: InChI=1S/C11H12BrN3O/c12-7-5-9-10(13-6-7)14-11(16)15(9)8-3-1-2-4-8/h5-6,8H,1-4H2,(H,13,14,16)
• InChIKey: ZVWUCCKPQWUUHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-1-cyclopentyl-1H,2H,3H-imidazo[4,5-b]pyridin-2-one
• IUPAC Traditional name: 6-bromo-1-cyclopentyl-3H-imidazo[4,5-b]pyridin-2-one
• Synonyms: 6-Bromo-1-cyclopentyl-1H,2H,3H-imidazo[4,5-b]pyridin-2-one

Database IDs

• MDL Number: MFCD22383941
• PubChem SID: 162036980
• PubChem CID: 71299221

CALCULATED PROPERTIES

• Acid pKa: 10.67931
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6906111
• LogD (pH = 7.4): 2.690431
• Log P: 2.6906483
• Molar Refractivity: 65.3033 cm^3
• Polarizability: 24.236675 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 165 - 168 °C; 165-168°C

Safety Information

• Storage Warning: IRRITANT

Product Information

• Purity: >97%; 97%