(5-amino-1-ethyl-1H-1,3-benzodiazol-2-yl)methanol dihydrochloride

• ChemBase ID: 24135
• Molecular Formular: C10H15Cl2N3O
• Molecular Mass: 264.1516
• Monoisotopic Mass: 263.05921748
• SMILES: c12n(c(nc1cc(cc2)N)CO)CC.Cl.Cl
• Canonical SMILES: OCc1nc2c(n1CC)ccc(c2)N.Cl.Cl
• InChI: InChI=1S/C10H13N3O.2ClH/c1-2-13-9-4-3-7(11)5-8(9)12-10(13)6-14;;/h3-5,14H,2,6,11H2,1H3;2*1H
• InChIKey: DINYUHOUQURPGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-amino-1-ethyl-1H-1,3-benzodiazol-2-yl)methanol dihydrochloride
• IUPAC Traditional name: (5-amino-1-ethyl-1,3-benzodiazol-2-yl)methanol dihydrochloride
• Synonyms: (5-amino-1-ethyl-1H-benzo[d]imidazol-2-yl)methanol dihydrochloride; (5-Amino-1-ethyl-1H-benzoimidazol-2-yl)-methanol dihydrochloride

Database IDs

• MDL Number: MFCD09997667
• PubChem SID: 160987442
• PubChem CID: 46735989

CALCULATED PROPERTIES

• Acid pKa: 13.995092
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.33049643
• LogD (pH = 7.4): 0.2957633
• Log P: 0.31687874
• Molar Refractivity: 55.4571 cm^3
• Polarizability: 21.840286 Å^3
• Polar Surface Area: 64.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Salt Data: 2 HCl