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

• ChemBase ID: 101079
• Molecular Formular: C10H9BrN2O
• Molecular Mass: 253.09526
• Monoisotopic Mass: 251.98982492
• SMILES: c1(nc2c(n1C)cccc2)C(=O)CBr
• Canonical SMILES: BrCC(=O)c1nc2c(n1C)cccc2
• InChI: InChI=1S/C10H9BrN2O/c1-13-8-5-3-2-4-7(8)12-10(13)9(14)6-11/h2-5H,6H2,1H3
• InChIKey: KHFRWYRANOMZCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-(1-methyl-1H-1,3-benzodiazol-2-yl)ethan-1-one
• IUPAC Traditional name: 2-bromo-1-(1-methyl-1,3-benzodiazol-2-yl)ethanone
• Synonyms: 2-bromo-1-(1-methyl-1H-benzimidazol-2-yl)-1-ethanone

Database IDs

• CAS Number: 56653-43-1
• MDL Number: MFCD06200854
• PubChem SID: 162087155
• PubChem CID: 2795119

CALCULATED PROPERTIES

• Acid pKa: 14.696655
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.140029
• LogD (pH = 7.4): 2.1411967
• Log P: 2.1412115
• Molar Refractivity: 57.4819 cm^3
• Polarizability: 22.807312 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%