2-{6-bromo-5-methyl-1H-imidazo[4,5-b]pyridin-2-yl}acetic acid

• ChemBase ID: 238883
• Molecular Formular: C9H8BrN3O2
• Molecular Mass: 270.08272
• Monoisotopic Mass: 268.97998851
• SMILES: n1c2nc(c(cc2[nH]c1CC(=O)O)Br)C
• Canonical SMILES: OC(=O)Cc1nc2c([nH]1)cc(c(n2)C)Br
• InChI: InChI=1S/C9H8BrN3O2/c1-4-5(10)2-6-9(11-4)13-7(12-6)3-8(14)15/h2H,3H2,1H3,(H,14,15)(H,11,12,13)
• InChIKey: JVPTYCBQSGBKIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{6-bromo-5-methyl-1H-imidazo[4,5-b]pyridin-2-yl}acetic acid
• IUPAC Traditional name: {6-bromo-5-methyl-1H-imidazo[4,5-b]pyridin-2-yl}acetic acid
• Synonyms: 2-{6-bromo-5-methyl-1H-imidazo[4,5-b]pyridin-2-yl}acetic acid

Database IDs

• MDL Number: MFCD22392006
• PubChem SID: 164294793
• PubChem CID: 5708265

CALCULATED PROPERTIES

• Acid pKa: 3.4399123
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.98917586
• LogD (pH = 7.4): -2.1621017
• Log P: 0.835903
• Molar Refractivity: 57.3835 cm^3
• Polarizability: 22.02383 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.327

Product Information

• Purity: 95%