1-(furan-2-yl)-2-{2-[(2-hydroxyethyl)amino]-1H-1,3-benzodiazol-1-yl}ethan-1-one hydrobromide

• ChemBase ID: 11365
• Molecular Formular: C15H16BrN3O3
• Molecular Mass: 366.20984
• Monoisotopic Mass: 365.03750339
• SMILES: n1(c(nc2c1cccc2)NCCO)CC(=O)c1occc1.Br
• Canonical SMILES: OCCNc1nc2c(n1CC(=O)c1ccco1)cccc2.Br
• InChI: InChI=1S/C15H15N3O3.BrH/c19-8-7-16-15-17-11-4-1-2-5-12(11)18(15)10-13(20)14-6-3-9-21-14;/h1-6,9,19H,7-8,10H2,(H,16,17);1H
• InChIKey: GJKRWTRLKJBVLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(furan-2-yl)-2-{2-[(2-hydroxyethyl)amino]-1H-1,3-benzodiazol-1-yl}ethan-1-one hydrobromide
• IUPAC Traditional name: 1-(furan-2-yl)-2-{2-[(2-hydroxyethyl)amino]-1,3-benzodiazol-1-yl}ethanone hydrobromide
• Synonyms: 1-Furan-2-yl-2-[2-(2-hydroxy-ethylamino)-benzoimidazol-1-yl]-ethanone hydrobromide

Database IDs

• MDL Number: MFCD02919795
• PubChem SID: 160974672
• PubChem CID: 2899491

CALCULATED PROPERTIES

• Acid pKa: 13.427662
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.2047524
• LogD (pH = 7.4): 1.1632981
• Log P: 1.2425752
• Molar Refractivity: 78.1172 cm^3
• Polarizability: 30.280035 Å^3
• Polar Surface Area: 80.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false