2-(5-amino-2-benzyl-1H-1,3-benzodiazol-1-yl)ethan-1-ol dihydrochloride

• ChemBase ID: 23965
• Molecular Formular: C16H19Cl2N3O
• Molecular Mass: 340.24756
• Monoisotopic Mass: 339.0905176
• SMILES: c12n(c(nc1cc(cc2)N)Cc1ccccc1)CCO.Cl.Cl
• Canonical SMILES: OCCn1c(Cc2ccccc2)nc2c1ccc(c2)N.Cl.Cl
• InChI: InChI=1S/C16H17N3O.2ClH/c17-13-6-7-15-14(11-13)18-16(19(15)8-9-20)10-12-4-2-1-3-5-12;;/h1-7,11,20H,8-10,17H2;2*1H
• InChIKey: WRKUDWWLDNYIGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-amino-2-benzyl-1H-1,3-benzodiazol-1-yl)ethan-1-ol dihydrochloride
• IUPAC Traditional name: 2-(5-amino-2-benzyl-1,3-benzodiazol-1-yl)ethanol dihydrochloride
• Synonyms: 2-(5-amino-2-benzyl-1H-benzo[d]imidazol-1-yl)ethanol dihydrochloride; 2-(5-Amino-2-benzyl-benzoimidazol-1-yl)-ethanol dihydrochloride

Database IDs

• MDL Number: MFCD09997565
• PubChem SID: 160987272
• PubChem CID: 46735901

CALCULATED PROPERTIES

• Acid pKa: 15.455792
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.6674523
• LogD (pH = 7.4): 1.7171838
• Log P: 1.9215566
• Molar Refractivity: 80.0205 cm^3
• Polarizability: 31.383753 Å^3
• Polar Surface Area: 64.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Salt Data: 2 HCl