6-bromo-2-(oxolan-2-yl)-3H-imidazo[4,5-b]pyridine

• ChemBase ID: 271908
• Molecular Formular: C10H10BrN3O
• Molecular Mass: 268.1099
• Monoisotopic Mass: 267.00072396
• SMILES: c1([nH]c2c(n1)cc(cn2)Br)C1OCCC1
• Canonical SMILES: Brc1cnc2c(c1)nc([nH]2)C1CCCO1
• InChI: InChI=1S/C10H10BrN3O/c11-6-4-7-9(12-5-6)14-10(13-7)8-2-1-3-15-8/h4-5,8H,1-3H2,(H,12,13,14)
• InChIKey: ISQJHJLODREZKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-2-(oxolan-2-yl)-3H-imidazo[4,5-b]pyridine
• IUPAC Traditional name: 6-bromo-2-(oxolan-2-yl)-3H-imidazo[4,5-b]pyridine
• Synonyms: 6-bromo-2-tetrahydrofuran-2-yl-3H-imidazo[4,5-b]pyridine

Database IDs

• MDL Number: MFCD16074114
• PubChem SID: 164327818
• PubChem CID: 50987378

CALCULATED PROPERTIES

• Acid pKa: 10.584703
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7446785
• LogD (pH = 7.4): 1.7444932
• Log P: 1.7447432
• Molar Refractivity: 58.5674 cm^3
• Polarizability: 23.260824 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 219 - 221°C
• Hydrophobicity(logP): 1.458

Product Information

• Purity: 95%