2-[5-amino-2-(1-hydroxyethyl)-1H-1,3-benzodiazol-1-yl]ethan-1-ol dihydrochloride

• ChemBase ID: 31448
• Molecular Formular: C11H17Cl2N3O2
• Molecular Mass: 294.17758
• Monoisotopic Mass: 293.06978216
• SMILES: n1c(n(c2c1cc(cc2)N)CCO)C(O)C.Cl.Cl
• Canonical SMILES: OCCn1c(nc2c1ccc(c2)N)C(O)C.Cl.Cl
• InChI: InChI=1S/C11H15N3O2.2ClH/c1-7(16)11-13-9-6-8(12)2-3-10(9)14(11)4-5-15;;/h2-3,6-7,15-16H,4-5,12H2,1H3;2*1H
• InChIKey: GAINQHMCXXGNER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1185293-40-6
• MDL Number: MFCD11506572
• PubChem SID: 160994755
• PubChem CID: 46736506

CALCULATED PROPERTIES

• Acid pKa: 13.845184
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.7502749
• LogD (pH = 7.4): -0.17860904
• Log P: -0.16126697
• Molar Refractivity: 61.4947 cm^3
• Polarizability: 24.294725 Å^3
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false