2-bromo-1-(1-methyl-1H-1,3-benzodiazol-5-yl)ethan-1-one hydrobromide

• ChemBase ID: 77636
• Molecular Formular: C10H10Br2N2O
• Molecular Mass: 334.0072
• Monoisotopic Mass: 331.91598695
• SMILES: n1cn(c2c1cc(cc2)C(=O)CBr)C.Br
• Canonical SMILES: BrCC(=O)c1ccc2c(c1)ncn2C.Br
• InChI: InChI=1S/C10H9BrN2O.BrH/c1-13-6-12-8-4-7(10(14)5-11)2-3-9(8)13;/h2-4,6H,5H2,1H3;1H
• InChIKey: LRWGKOQDEBXXPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-(1-methyl-1H-1,3-benzodiazol-5-yl)ethan-1-one hydrobromide
• IUPAC Traditional name: 2-bromo-1-(1-methyl-1,3-benzodiazol-5-yl)ethanone hydrobromide
• Synonyms: 2-Bromo-1-(1-methyl-1H-benzimidazol-5-yl)ethan-1-one hydrobromide; 5-(Bromoacetyl)-1-methyl-1H-benzimidazole hydrobromide; 2-bromo-1-(1-methyl-1H-benzimidazol-5-yl)ethanone hydrobromide

Database IDs

• CAS Number: 944450-78-6
• MDL Number: MFCD09817461
• PubChem SID: 162042508
• PubChem CID: 24229460

CALCULATED PROPERTIES

• Acid pKa: 15.261589
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7053993
• LogD (pH = 7.4): 1.7628679
• Log P: 1.7636666
• Molar Refractivity: 58.0047 cm^3
• Polarizability: 22.796806 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 196-196.5°C

Safety Information

• Storage Warning: Toxic/Harmful

Product Information

• Purity: 97%