1-(4-aminophenoxy)-3-(2-methyl-1H-1,3-benzodiazol-1-yl)propan-2-ol dihydrochloride

• ChemBase ID: 30673
• Molecular Formular: C17H21Cl2N3O2
• Molecular Mass: 370.27354
• Monoisotopic Mass: 369.10108229
• SMILES: n1(c(nc2c1cccc2)C)CC(COc1ccc(N)cc1)O.Cl.Cl
• Canonical SMILES: OC(Cn1c(C)nc2c1cccc2)COc1ccc(cc1)N.Cl.Cl
• InChI: InChI=1S/C17H19N3O2.2ClH/c1-12-19-16-4-2-3-5-17(16)20(12)10-14(21)11-22-15-8-6-13(18)7-9-15;;/h2-9,14,21H,10-11,18H2,1H3;2*1H
• InChIKey: KXGNBESQZSHHSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-aminophenoxy)-3-(2-methyl-1H-1,3-benzodiazol-1-yl)propan-2-ol dihydrochloride
• IUPAC Traditional name: 1-(4-aminophenoxy)-3-(2-methyl-1,3-benzodiazol-1-yl)propan-2-ol dihydrochloride
• Synonyms: 1-(4-Amino-phenoxy)-3-(2-methyl-benzoimidazol-1-yl)-propan-2-ol dihydrochloride

Database IDs

• MDL Number: MFCD11506489
• PubChem SID: 160993980
• PubChem CID: 46736436

CALCULATED PROPERTIES

• Acid pKa: 13.979139
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0020705
• LogD (pH = 7.4): 1.7664893
• Log P: 1.7910335
• Molar Refractivity: 85.521 cm^3
• Polarizability: 33.888714 Å^3
• Polar Surface Area: 73.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false