tetramethyl-1H,7H-[1,2]diazolo[1,2-a]pyrazole-1,7-dione

• ChemBase ID: 153864
• Molecular Formular: C10H12N2O2
• Molecular Mass: 192.21448
• Monoisotopic Mass: 192.08987763
• SMILES: Cc1c(n2c(c(c(=O)n2c1=O)C)C)C
• Canonical SMILES: Cc1c(C)n2n(c1=O)c(=O)c(c2C)C
• InChI: InChI=1S/C10H12N2O2/c1-5-7(3)11-8(4)6(2)10(14)12(11)9(5)13/h1-4H3
• InChIKey: VWKNUUOGGLNRNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tetramethyl-1H,7H-[1,2]diazolo[1,2-a]pyrazole-1,7-dione
• IUPAC Traditional name: syn-(methyl,methyl)bimane
• Synonyms: 2,3,5,6-Tetramethyl-1H,7H-pyrazolo[1,2-a]pyrazole-1,7-dione; 3,4,6,7-Tetramethyl-1,5-diazabicyclo[3.3.0]octa-3,6-diene-2,8-dione; syn-(Methyl,methyl)bimane; 2,3,7,8-Tetramethyl-1,5-diaza-bicyclo(3.3.0)octa-2,7-dien-4,6-dione; 2,3,5,6-Tetramethylpyrazolo[1,2-a]pyrazole-1,7-dione

Database IDs

• CAS Number: 68654-22-8
• MDL Number: MFCD09752027
• PubChem SID: 162248003; 24863982
• PubChem CID: 12445118

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.6153776
• LogD (pH = 7.4): 0.6153778
• Log P: 0.61537784
• Molar Refractivity: 54.2058 cm^3
• Polarizability: 19.648764 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane
• Apperance: Yellow Solid
• Melting Point: 211-212°C
• Fluorescence: λex 356 nm; λem 458 nm in methanol

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0% (HPLC)
• Suitability: suitable for fluorescence
• Product Line: BioReagent
• Empirical Formula (Hill Notation): C10H12N2O2