{6-bromo-1H-imidazo[4,5-b]pyridin-2-yl}methanamine dihydrochloride

• ChemBase ID: 281118
• Molecular Formular: C7H9BrCl2N4
• Molecular Mass: 299.98316
• Monoisotopic Mass: 297.93876367
• SMILES: n1c2c([nH]c1CN)cc(cn2)Br.Cl.Cl
• Canonical SMILES: NCc1nc2c([nH]1)cc(cn2)Br.Cl.Cl
• InChI: InChI=1S/C7H7BrN4.2ClH/c8-4-1-5-7(10-3-4)12-6(2-9)11-5;;/h1,3H,2,9H2,(H,10,11,12);2*1H
• InChIKey: HPPMYOHAMOAWAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20441601
• PubChem SID: 180666649
• PubChem CID: 54595384

CALCULATED PROPERTIES

• Acid pKa: 9.635124
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.1404498
• LogD (pH = 7.4): -0.45647034
• Log P: 0.20098333
• Molar Refractivity: 49.8076 cm^3
• Polarizability: 19.286037 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.508

Product Information

• Purity: 95%