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

• ChemBase ID: 30672
• Molecular Formular: C16H19Cl2N3O2
• Molecular Mass: 356.24696
• Monoisotopic Mass: 355.08543222
• SMILES: n1(cnc2c1cccc2)CC(COc1ccc(N)cc1)O.Cl.Cl
• Canonical SMILES: OC(Cn1cnc2c1cccc2)COc1ccc(cc1)N.Cl.Cl
• InChI: InChI=1S/C16H17N3O2.2ClH/c17-12-5-7-14(8-6-12)21-10-13(20)9-19-11-18-15-3-1-2-4-16(15)19;;/h1-8,11,13,20H,9-10,17H2;2*1H
• InChIKey: JJTHAJHCTOHQSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11506488
• PubChem SID: 160993979
• PubChem CID: 46736435

CALCULATED PROPERTIES

• Acid pKa: 13.979173
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2527336
• LogD (pH = 7.4): 1.6601777
• Log P: 1.6679688
• Molar Refractivity: 81.0803 cm^3
• Polarizability: 32.12525 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