2-(4-bromo-1H-1,3-benzodiazol-2-yl)ethan-1-amine

• ChemBase ID: 802336
• Molecular Formular: C9H10BrN3
• Molecular Mass: 240.0998
• Monoisotopic Mass: 239.00580934
• SMILES: C(Cc1[nH]c2c(n1)c(ccc2)Br)N
• Canonical SMILES: NCCc1nc2c([nH]1)cccc2Br
• InChI: InChI=1S/C9H10BrN3/c10-6-2-1-3-7-9(6)13-8(12-7)4-5-11/h1-3H,4-5,11H2,(H,12,13)
• InChIKey: UOTQOYUBCRMCPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-bromo-1H-1,3-benzodiazol-2-yl)ethan-1-amine
• IUPAC Traditional name: 2-(4-bromo-1H-1,3-benzodiazol-2-yl)ethanamine
• Synonyms: 2-(4-BROMO-1H-BENZIMIDAZOL-2-YL)ETHANAMINE

Database IDs

• CAS Number: 3324-07-0

CALCULATED PROPERTIES

• Acid pKa: 12.14568
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.6211246
• LogD (pH = 7.4): -0.73363405
• Log P: 1.4642042
• Molar Refractivity: 55.0911 cm^3
• Polarizability: 22.48192 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%