2-[(2-aminoethyl)sulfanyl]-1H-1,3-benzodiazole dihydrobromide

• ChemBase ID: 30210
• Molecular Formular: C9H13Br2N3S
• Molecular Mass: 355.09262
• Monoisotopic Mass: 352.91969243
• SMILES: c1(nc2c([nH]1)cccc2)SCCN.Br.Br
• Canonical SMILES: NCCSc1nc2c([nH]1)cccc2.Br.Br
• InChI: InChI=1S/C9H11N3S.2BrH/c10-5-6-13-9-11-7-3-1-2-4-8(7)12-9;;/h1-4H,5-6,10H2,(H,11,12);2*1H
• InChIKey: LHUYEDYSUAZWOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-aminoethyl)sulfanyl]-1H-1,3-benzodiazole dihydrobromide
• IUPAC Traditional name: 2-[(2-aminoethyl)sulfanyl]-1H-1,3-benzodiazole dihydrobromide
• Synonyms: 2-(1H-Benzoimidazol-2-ylsulfanyl)-ethylamine dihydrobromide

Database IDs

• MDL Number: MFCD00448514
• PubChem SID: 160993517
• PubChem CID: 16235757

CALCULATED PROPERTIES

• Acid pKa: 10.506792
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.486167
• LogD (pH = 7.4): -0.48603553
• Log P: 1.3005404
• Molar Refractivity: 55.3537 cm^3
• Polarizability: 22.956173 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false