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

• ChemBase ID: 10863
• Molecular Formular: C15H22BrN3O2
• Molecular Mass: 356.25808
• Monoisotopic Mass: 355.08953896
• SMILES: n1(c(nc2c1cccc2)NCCO)CC(=O)C(C)(C)C.Br
• Canonical SMILES: OCCNc1nc2c(n1CC(=O)C(C)(C)C)cccc2.Br
• InChI: InChI=1S/C15H21N3O2.BrH/c1-15(2,3)13(20)10-18-12-7-5-4-6-11(12)17-14(18)16-8-9-19;/h4-7,19H,8-10H2,1-3H3,(H,16,17);1H
• InChIKey: NPBJCSCYVUEOLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[(2-hydroxyethyl)amino]-1H-1,3-benzodiazol-1-yl}-3,3-dimethylbutan-2-one hydrobromide
• IUPAC Traditional name: 1-{2-[(2-hydroxyethyl)amino]-1,3-benzodiazol-1-yl}-3,3-dimethylbutan-2-one hydrobromide
• Synonyms: 1-[2-(2-Hydroxyethylamino)-benzoimidazol-1-yl]-3,3-dimethyl-butan-2-one hydrobromide

Database IDs

• MDL Number: MFCD00965589
• PubChem SID: 160974170
• PubChem CID: 2851567

CALCULATED PROPERTIES

• Acid pKa: 15.582141
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5174475
• LogD (pH = 7.4): 2.477388
• Log P: 2.5572515
• Molar Refractivity: 79.1627 cm^3
• Polarizability: 31.200293 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false