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

• ChemBase ID: 122739
• Molecular Formular: C8H11Cl2N3O
• Molecular Mass: 236.09844
• Monoisotopic Mass: 235.02791735
• SMILES: n1c([nH]c2c1cc(N)cc2)CO.Cl.Cl
• Canonical SMILES: OCc1nc2c([nH]1)ccc(c2)N.Cl.Cl
• InChI: InChI=1S/C8H9N3O.2ClH/c9-5-1-2-6-7(3-5)11-8(4-12)10-6;;/h1-3,12H,4,9H2,(H,10,11);2*1H
• InChIKey: LKZUGRVRZWCTEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-amino-1H-1,3-benzodiazol-2-yl)methanol dihydrochloride
• IUPAC Traditional name: (5-amino-1H-1,3-benzodiazol-2-yl)methanol dihydrochloride
• Synonyms: (5-amino-1H-benzo[d]imidazol-2-yl)methanol dihydrochloride

Database IDs

• PubChem SID: 162217092
• PubChem CID: 17385571

CALCULATED PROPERTIES

• Acid pKa: 12.145566
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.0252848
• LogD (pH = 7.4): -0.2944071
• Log P: -0.26360527
• Molar Refractivity: 45.8118 cm^3
• Polarizability: 18.23395 Å^3
• Polar Surface Area: 74.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: 2 HCl