2-(5-bromo-1H-1,3-benzodiazol-2-yl)ethan-1-amine

• ChemBase ID: 803455
• Molecular Formular: C9H10BrN3
• Molecular Mass: 240.0998
• Monoisotopic Mass: 239.00580934
• SMILES: C(Cc1[nH]c2c(n1)cc(cc2)Br)N
• Canonical SMILES: NCCc1nc2c([nH]1)ccc(c2)Br
• InChI: InChI=1S/C9H10BrN3/c10-6-1-2-7-8(5-6)13-9(12-7)3-4-11/h1-2,5H,3-4,11H2,(H,12,13)
• InChIKey: HAICBBFJUJMJOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-bromo-1H-1,3-benzodiazol-2-yl)ethan-1-amine
• IUPAC Traditional name: 2-(5-bromo-1H-1,3-benzodiazol-2-yl)ethanamine
• Synonyms: 2-(5-BROMO-1H-BENZIMIDAZOL-2-YL)ETHANAMINE

CALCULATED PROPERTIES

• Acid pKa: 12.349857
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.7670203
• LogD (pH = 7.4): -0.73893696
• Log P: 1.4642042
• Molar Refractivity: 55.0911 cm^3
• Polarizability: 22.47342 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%