5,6-diamino-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase ID: 144126
• Molecular Formular: C7H8N4O
• Molecular Mass: 164.16462
• Monoisotopic Mass: 164.0698109
• SMILES: c1c(c(cc2c1[nH]c(=O)[nH]2)N)N
• Canonical SMILES: Nc1cc2[nH]c(=O)[nH]c2cc1N
• InChI: InChI=1S/C7H8N4O/c8-3-1-5-6(2-4(3)9)11-7(12)10-5/h1-2H,8-9H2,(H2,10,11,12)
• InChIKey: BRISYWKBJNSDPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-diamino-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC Traditional name: 5,6-diamino-1,3-dihydro-1,3-benzodiazol-2-one
• Synonyms: 5,6-Diamino-1,3-dihydro-2H-benzimidazol-2-one; 5,6-diamino-1,3-dihydro-2H-benzimidazol-2-one; 5,6-Diaminobenzimidazolone; 5,6-Diamino-2(3H)-benzimidazolone; 5,6-Diamino-2-benzimidazolone; 5,6-Diamino-2-hydroxybenzimidazole; 5,6-Diamino-1,3-dihydro-2H-benzimidazol-2-one Dihydrochloride; 5,6-Diamino-2(3H)-benzimidazolone Dihydrochloride; 5,6-Diaminobenzimidazolone Dihydrochloride; 5,6-Diamino-2-hydroxybenzimidazole Dihydrochloride; 5,6-diamino-1,3-dihydro-2h-benzoimidazol-2-one

Database IDs

• CAS Number: 42815-81-6; 55621-49-3
• MDL Number: MFCD09835561; MFCD00994340
• PubChem SID: 162238343
• PubChem CID: 727371

CALCULATED PROPERTIES

• Acid pKa: 13.344992
• H Acceptors: 3
• H Donor: 4
• LogD (pH = 5.5): -0.51663744
• LogD (pH = 7.4): -0.5124961
• Log P: -0.5124426
• Molar Refractivity: 49.3956 cm^3
• Polarizability: 16.078918 Å^3
• Polar Surface Area: 93.17 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dimethyl Sulfoxide; DMSO; Water
• Apperance: Brown Solid; Light Brown Solid
• Melting Point: >217°C; >300°C

Safety Information

• Storage Condition: -20°C Freezer

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C7H8N4O

DETAILS

Sigma Aldrich - CBR00196

Other Notes
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Legal Information
Product of ChemBridge Corp.

Toronto Research Chemicals - D416340

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