1,3-dimethyl-1H,6H-[1,2]diazolo[3,4-c]pyrazole

• ChemBase ID: 40114
• Molecular Formular: C6H8N4
• Molecular Mass: 136.15452
• Monoisotopic Mass: 136.07489628
• SMILES: c12c(c(nn1C)C)cn[nH]2
• Canonical SMILES: Cc1nn(c2c1cn[nH]2)C
• InChI: InChI=1S/C6H8N4/c1-4-5-3-7-8-6(5)10(2)9-4/h3H,1-2H3,(H,7,8)
• InChIKey: UDMCXTHYBBIVGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl-1H,6H-[1,2]diazolo[3,4-c]pyrazole
• IUPAC Traditional name: 1,3-dimethyl-6H-[1,2]diazolo[3,4-c]pyrazole
• Synonyms: 1,3-Dimethyl-1,6-dihydropyrazolo[3,4-c]pyrazole

Database IDs

• CAS Number: 446276-19-3
• MDL Number: MFCD00238783
• PubChem SID: 162044877
• PubChem CID: 2777640

CALCULATED PROPERTIES

• Acid pKa: 16.093151
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.13409847
• LogD (pH = 7.4): 0.13413599
• Log P: 0.13413647
• Molar Refractivity: 48.5859 cm^3
• Polarizability: 14.301615 Å^3
• Polar Surface Area: 46.5 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 218 - 220 °C; 218-220°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%