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

• ChemBase ID: 31703
• Molecular Formular: C12H19Cl2N3O
• Molecular Mass: 292.20476
• Monoisotopic Mass: 291.0905176
• SMILES: n1c(n(c2c1cc(cc2)N)CCC)C(O)C.Cl.Cl
• Canonical SMILES: CCCn1c(nc2c1ccc(c2)N)C(O)C.Cl.Cl
• InChI: InChI=1S/C12H17N3O.2ClH/c1-3-6-15-11-5-4-9(13)7-10(11)14-12(15)8(2)16;;/h4-5,7-8,16H,3,6,13H2,1-2H3;2*1H
• InChIKey: HUJOYCIAGZRMOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-amino-1-propyl-1H-1,3-benzodiazol-2-yl)ethan-1-ol dihydrochloride
• IUPAC Traditional name: 1-(5-amino-1-propyl-1,3-benzodiazol-2-yl)ethanol dihydrochloride
• Synonyms: 1-(5-Amino-1-propyl-1H-benzoimidazol-2-yl)-ethanol dihydrochloride

Database IDs

• MDL Number: MFCD11506602
• PubChem SID: 160995010
• PubChem CID: 46736531

CALCULATED PROPERTIES

• Acid pKa: 13.857836
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.8076406
• LogD (pH = 7.4): 1.3901299
• Log P: 1.4081653
• Molar Refractivity: 64.475 cm^3
• Polarizability: 25.5298 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