1H-1,3-benzodiazol-5-amine dihydrochloride

• ChemBase ID: 11476
• Molecular Formular: C7H9Cl2N3
• Molecular Mass: 206.07246
• Monoisotopic Mass: 205.01735266
• SMILES: n1c2cc(N)ccc2[nH]c1.Cl.Cl
• Canonical SMILES: Nc1ccc2c(c1)nc[nH]2.Cl.Cl
• InChI: InChI=1S/C7H7N3.2ClH/c8-5-1-2-6-7(3-5)10-4-9-6;;/h1-4H,8H2,(H,9,10);2*1H
• InChIKey: KGUVDDLDXKLQDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-1,3-benzodiazol-5-amine dihydrochloride
• IUPAC Traditional name: 1H-1,3-benzodiazol-5-amine dihydrochloride
• Synonyms: 1H-Benzoimidazol-5-ylamine dihydrochloride; 1H-benzo[d]imidazol-5-amine dihydrochloride

Database IDs

• CAS Number: 55299-95-1
• MDL Number: MFCD00726702
• PubChem SID: 160974783
• PubChem CID: 17385557

CALCULATED PROPERTIES

• Acid pKa: 13.205966
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.46500316
• LogD (pH = 7.4): 0.2173747
• Log P: 0.43057805
• Molar Refractivity: 39.6689 cm^3
• Polarizability: 15.801852 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Salt Data: 2 HCl