1H-1,3-benzodiazol-7-amine dihydrochloride

• ChemBase ID: 36956
• Molecular Formular: C7H9Cl2N3
• Molecular Mass: 206.07246
• Monoisotopic Mass: 205.01735266
• SMILES: c1cc(c2c(c1)nc[nH]2)N.Cl.Cl
• Canonical SMILES: Nc1cccc2c1[nH]cn2.Cl.Cl
• InChI: InChI=1S/C7H7N3.2ClH/c8-5-2-1-3-6-7(5)10-4-9-6;;/h1-4H,8H2,(H,9,10);2*1H
• InChIKey: ZEZRFTXFWVHVEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-1,3-benzodiazol-7-amine dihydrochloride
• IUPAC Traditional name: 3H-1,3-benzodiazol-4-amine dihydrochloride
• Synonyms: 1H-Benzimidazol-7-amine dihydrochloride; 1H-1,3-benzodiazol-7-amine dihydrochloride

Database IDs

• MDL Number: MFCD11857837
• PubChem SID: 161000263
• PubChem CID: 43810787

CALCULATED PROPERTIES

• Acid pKa: 13.086098
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.49190208
• LogD (pH = 7.4): 0.07744177
• Log P: 0.43057805
• Molar Refractivity: 39.6689 cm^3
• Polarizability: 15.80632 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.013

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%