1H-1,3-benzodiazole-5,6-diamine

• ChemBase ID: 166793
• Molecular Formular: C7H8N4
• Molecular Mass: 148.16522
• Monoisotopic Mass: 148.07489628
• SMILES: c1(c(cc2c(c1)nc[nH]2)N)N
• Canonical SMILES: Nc1cc2[nH]cnc2cc1N
• InChI: InChI=1S/C7H8N4/c8-4-1-6-7(2-5(4)9)11-3-10-6/h1-3H,8-9H2,(H,10,11)
• InChIKey: SJVPHAOWYMKBPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-1,3-benzodiazole-5,6-diamine
• IUPAC Traditional name: 1H-1,3-benzodiazole-5,6-diamine
• Synonyms: 1H-Benzimidazole-5,6-diamine Trihydrochloride; 5,6-Diaminobenzimidazole TrihydrochlorideDISCONTINUED See D416201; 1H-Benzimidazole-5,6-diamine Dihydrochloride; 5,6-Diaminobenzimidazole Dihydrochloride

Database IDs

• CAS Number: 90000-54-7; 355115-85-4
• PubChem SID: 162260926
• PubChem CID: 2773193

CALCULATED PROPERTIES

• Acid pKa: 13.853272
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.335047
• LogD (pH = 7.4): -0.94459224
• Log P: -0.3983479
• Molar Refractivity: 44.3693 cm^3
• Polarizability: 16.917057 Å^3
• Polar Surface Area: 80.72 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Water
• Apperance: Off-White Solid
• Melting Point: >300°C

DETAILS

Toronto Research Chemicals - D416201

A fluorometric labeling reagent.

Toronto Research Chemicals - D416200

Reacts with aldehydes to produce highly fluorescent imidazole derivatives. A fluorometric labeling reagent.