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

• ChemBase ID: 14739
• Molecular Formular: C9H13Cl2N3O
• Molecular Mass: 250.12502
• Monoisotopic Mass: 249.04356741
• SMILES: c12c(n(c(n1)CO)C)ccc(c2)N.Cl.Cl
• Canonical SMILES: OCc1nc2c(n1C)ccc(c2)N.Cl.Cl
• InChI: InChI=1S/C9H11N3O.2ClH/c1-12-8-3-2-6(10)4-7(8)11-9(12)5-13;;/h2-4,13H,5,10H2,1H3;2*1H
• InChIKey: SAOJMXXXLPVZMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03872211
• PubChem SID: 160978046
• PubChem CID: 44890748

CALCULATED PROPERTIES

• Acid pKa: 13.998192
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.70457304
• LogD (pH = 7.4): -0.062294375
• Log P: -0.039929204
• Molar Refractivity: 50.7085 cm^3
• Polarizability: 19.996115 Å^3
• Polar Surface Area: 64.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Salt Data: 2 HCl