4,5,6,7-tetrahydro-1H-1,3-benzodiazol-5-amine dihydrochloride

• ChemBase ID: 241100
• Molecular Formular: C7H13Cl2N3
• Molecular Mass: 210.10422
• Monoisotopic Mass: 209.04865279
• SMILES: c12nc[nH]c1CCC(C2)N.Cl.Cl
• Canonical SMILES: NC1CCc2c(C1)nc[nH]2.Cl.Cl
• InChI: InChI=1S/C7H11N3.2ClH/c8-5-1-2-6-7(3-5)10-4-9-6;;/h4-5H,1-3,8H2,(H,9,10);2*1H
• InChIKey: BIFJCLMTULYQPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5,6,7-tetrahydro-1H-1,3-benzodiazol-5-amine dihydrochloride
• IUPAC Traditional name: 4,5,6,7-tetrahydro-1H-1,3-benzodiazol-5-amine dihydrochloride
• Synonyms: 4,5,6,7-tetrahydro-1H-1,3-benzodiazol-5-amine dihydrochloride

Database IDs

• MDL Number: MFCD09908059
• PubChem SID: 164297010
• PubChem CID: 68648173

CALCULATED PROPERTIES

• Acid pKa: 14.547967
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -4.209783
• LogD (pH = 7.4): -2.7825694
• Log P: -0.39265323
• Molar Refractivity: 39.2757 cm^3
• Polarizability: 15.148054 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 281 - 283°C
• Hydrophobicity(logP): -0.754

Product Information

• Purity: 95%