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

• ChemBase ID: 30003
• Molecular Formular: C10H15Cl2N3O
• Molecular Mass: 264.1516
• Monoisotopic Mass: 263.05921748
• SMILES: n1c(n(c2c1cc(cc2)N)CCO)C.Cl.Cl
• Canonical SMILES: OCCn1c(C)nc2c1ccc(c2)N.Cl.Cl
• InChI: InChI=1S/C10H13N3O.2ClH/c1-7-12-9-6-8(11)2-3-10(9)13(7)4-5-14;;/h2-3,6,14H,4-5,11H2,1H3;2*1H
• InChIKey: AALPPQSRSOXVLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01596248
• PubChem SID: 160993310
• PubChem CID: 17385574

CALCULATED PROPERTIES

• Acid pKa: 15.456663
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.2709416
• LogD (pH = 7.4): -0.3299662
• Log P: 0.08721683
• Molar Refractivity: 55.2986 cm^3
• Polarizability: 21.76201 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