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

• ChemBase ID: 14740
• Molecular Formular: C10H15Cl2N3O
• Molecular Mass: 264.1516
• Monoisotopic Mass: 263.05921748
• SMILES: c12c(n(c(n1)C(C)O)C)ccc(c2)N.Cl.Cl
• Canonical SMILES: Nc1ccc2c(c1)nc(n2C)C(O)C.Cl.Cl
• InChI: InChI=1S/C10H13N3O.2ClH/c1-6(14)10-12-8-5-7(11)3-4-9(8)13(10)2;;/h3-6,14H,11H2,1-2H3;2*1H
• InChIKey: YRPFNOYHACWFTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03872212
• PubChem SID: 160978047
• PubChem CID: 44890747

CALCULATED PROPERTIES

• Acid pKa: 13.860674
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.09007272
• LogD (pH = 7.4): 0.50964206
• Log P: 0.52883506
• Molar Refractivity: 55.2024 cm^3
• Polarizability: 21.840223 Å^3
• Polar Surface Area: 64.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false