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

• ChemBase ID: 31455
• Molecular Formular: C11H17Cl2N3O
• Molecular Mass: 278.17818
• Monoisotopic Mass: 277.07486754
• SMILES: n1c(n(c2c1cc(cc2)N)CCO)CC.Cl.Cl
• Canonical SMILES: OCCn1c(CC)nc2c1ccc(c2)N.Cl.Cl
• InChI: InChI=1S/C11H15N3O.2ClH/c1-2-11-13-9-7-8(12)3-4-10(9)14(11)5-6-15;;/h3-4,7,15H,2,5-6,12H2,1H3;2*1H
• InChIKey: SMRZVJOZLVBLAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11506576
• PubChem SID: 160994762
• PubChem CID: 45596205

CALCULATED PROPERTIES

• Acid pKa: 15.456395
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.5492979
• LogD (pH = 7.4): 0.4385628
• Log P: 0.7877527
• Molar Refractivity: 59.9255 cm^3
• Polarizability: 23.606236 Å^3
• Polar Surface Area: 64.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false