5-bromo-2-methyl-3-(3-methylbutyl)-3H-imidazo[4,5-b]pyridine

• ChemBase ID: 289041
• Molecular Formular: C12H16BrN3
• Molecular Mass: 282.17954
• Monoisotopic Mass: 281.05275953
• SMILES: Cc1nc2ccc(Br)nc2n1CCC(C)C
• Canonical SMILES: CC(CCn1c(C)nc2c1nc(Br)cc2)C
• InChI: InChI=1S/C12H16BrN3/c1-8(2)6-7-16-9(3)14-10-4-5-11(13)15-12(10)16/h4-5,8H,6-7H2,1-3H3
• InChIKey: AMRIOZXWYHKJTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-methyl-3-(3-methylbutyl)-3H-imidazo[4,5-b]pyridine
• IUPAC Traditional name: 5-bromo-2-methyl-3-(3-methylbutyl)imidazo[4,5-b]pyridine
• Synonyms: 5-Bromo-3-isopentyl-2-methyl-3H-imidazo[4,5-b]pyridine

Database IDs

• CAS Number: 1263281-65-7
• MDL Number: MFCD17014923
• PubChem SID: 180674572
• PubChem CID: 46911925

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.340227
• LogD (pH = 7.4): 3.3412147
• Log P: 3.3412273
• Molar Refractivity: 68.9888 cm^3
• Polarizability: 26.762045 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%