1H-indazole-5,6-diamine

• ChemBase ID: 166819
• Molecular Formular: C7H8N4
• Molecular Mass: 148.16522
• Monoisotopic Mass: 148.07489628
• SMILES: c12c(cc(c(c1)N)N)[nH]nc2
• Canonical SMILES: Nc1cc2[nH]ncc2cc1N
• InChI: InChI=1S/C7H8N4/c8-5-1-4-3-10-11-7(4)2-6(5)9/h1-3H,8-9H2,(H,10,11)
• InChIKey: QJPUNSUXMNSPCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-indazole-5,6-diamine
• IUPAC Traditional name: 1H-indazole, 5,6-diamino-
• Synonyms: 1H-Indazole-5,6-diamine; NSC 400122; 5,6-Diaminoindazole

Database IDs

• CAS Number: 7404-68-4
• PubChem SID: 162260952
• PubChem CID: 81900

CALCULATED PROPERTIES

• Acid pKa: 15.046553
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.36342263
• LogD (pH = 7.4): -0.3615679
• Log P: -0.36154422
• Molar Refractivity: 45.4739 cm^3
• Polarizability: 16.914604 Å^3
• Polar Surface Area: 80.72 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane:Methanol (1:1); DMSO
• Apperance: Off-White Solid
• Melting Point: 282-284°C

Safety Information

• Storage Condition: Amber Vial, -20°C Freezer, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - D416360

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