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

• ChemBase ID: 30280
• Molecular Formular: C10H15Cl2N3O2
• Molecular Mass: 280.151
• Monoisotopic Mass: 279.0541321
• SMILES: n1c(n(c2c1cc(cc2)N)CCO)CO.Cl.Cl
• Canonical SMILES: OCCn1c(CO)nc2c1ccc(c2)N.Cl.Cl
• InChI: InChI=1S/C10H13N3O2.2ClH/c11-7-1-2-9-8(5-7)12-10(6-15)13(9)3-4-14;;/h1-2,5,14-15H,3-4,6,11H2;2*1H
• InChIKey: ZWKDLPKPJIATJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1158316-59-6
• MDL Number: MFCD00434216
• PubChem SID: 160993587
• PubChem CID: 17385580

CALCULATED PROPERTIES

• Acid pKa: 13.977913
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.3644012
• LogD (pH = 7.4): -0.7502482
• Log P: -0.7300312
• Molar Refractivity: 57.0008 cm^3
• Polarizability: 22.454014 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