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

• ChemBase ID: 11366
• Molecular Formular: C16H18BrN3O3
• Molecular Mass: 380.23642
• Monoisotopic Mass: 379.05315345
• SMILES: n1(c(nc2c1cccc2)NCCCO)CC(=O)c1occc1.Br
• Canonical SMILES: OCCCNc1nc2c(n1CC(=O)c1ccco1)cccc2.Br
• InChI: InChI=1S/C16H17N3O3.BrH/c20-9-4-8-17-16-18-12-5-1-2-6-13(12)19(16)11-14(21)15-7-3-10-22-15;/h1-3,5-7,10,20H,4,8-9,11H2,(H,17,18);1H
• InChIKey: REQHYQUFQRFEQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02918684
• PubChem SID: 160974673
• PubChem CID: 2898604

CALCULATED PROPERTIES

• Acid pKa: 13.430282
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.2568126
• LogD (pH = 7.4): 1.2208847
• Log P: 1.3025349
• Molar Refractivity: 82.9826 cm^3
• Polarizability: 32.1197 Å^3
• Polar Surface Area: 80.29 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false