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

• ChemBase ID: 802333
• Molecular Formular: C9H10BrN3
• Molecular Mass: 240.0998
• Monoisotopic Mass: 239.00580934
• SMILES: C(Cn1c2c(nc1)cc(cc2)Br)N
• Canonical SMILES: NCCn1cnc2c1ccc(c2)Br
• InChI: InChI=1S/C9H10BrN3/c10-7-1-2-9-8(5-7)12-6-13(9)4-3-11/h1-2,5-6H,3-4,11H2
• InChIKey: OXVNXHXWIMCHOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.7715297
• LogD (pH = 7.4): -0.7644341
• Log P: 1.4549489
• Molar Refractivity: 55.4378 cm^3
• Polarizability: 22.472725 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%