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

• ChemBase ID: 23964
• Molecular Formular: C9H13Cl2N3O
• Molecular Mass: 250.12502
• Monoisotopic Mass: 249.04356741
• SMILES: n1c2c(n(c1)CCO)ccc(c2)N.Cl.Cl
• Canonical SMILES: OCCn1cnc2c1ccc(c2)N.Cl.Cl
• InChI: InChI=1S/C9H11N3O.2ClH/c10-7-1-2-9-8(5-7)11-6-12(9)3-4-13;;/h1-2,5-6,13H,3-4,10H2;2*1H
• InChIKey: BATCBWCRXZRZIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03357072
• PubChem SID: 160987271
• PubChem CID: 17368896

CALCULATED PROPERTIES

• Acid pKa: 15.456704
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.9066633
• LogD (pH = 7.4): -0.18911773
• Log P: -0.035847902
• Molar Refractivity: 50.8579 cm^3
• Polarizability: 19.998686 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

• Empirical Formula (Hill Notation): C9H13Cl2N3O

DETAILS

Sigma Aldrich - CBR00673

Other Notes
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Legal Information
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