2-[5-amino-2-(propan-2-yl)-1H-1,3-benzodiazol-1-yl]ethan-1-ol dihydrochloride

• ChemBase ID: 16071
• Molecular Formular: C12H19Cl2N3O
• Molecular Mass: 292.20476
• Monoisotopic Mass: 291.0905176
• SMILES: n1c(n(c2c1cc(cc2)N)CCO)C(C)C.Cl.Cl
• Canonical SMILES: OCCn1c(nc2c1ccc(c2)N)C(C)C.Cl.Cl
• InChI: InChI=1S/C12H17N3O.2ClH/c1-8(2)12-14-10-7-9(13)3-4-11(10)15(12)5-6-16;;/h3-4,7-8,16H,5-6,13H2,1-2H3;2*1H
• InChIKey: JHZNEXORISORPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03357073
• PubChem SID: 160979378
• PubChem CID: 17368897

CALCULATED PROPERTIES

• Acid pKa: 15.456127
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.019869128
• LogD (pH = 7.4): 1.0422556
• Log P: 1.3307389
• Molar Refractivity: 64.5 cm^3
• Polarizability: 25.450806 Å^3
• Polar Surface Area: 64.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Salt Data: 2 HCl