dihydrazinyl-[1,2,5]oxadiazolo[3,4-b]pyrazine

• ChemBase ID: 76754
• Molecular Formular: C4H6N8O
• Molecular Mass: 182.14344
• Monoisotopic Mass: 182.06645685
• SMILES: n1c(c(nc2nonc12)NN)NN
• Canonical SMILES: NNc1nc2nonc2nc1NN
• InChI: InChI=1S/C4H6N8O/c5-9-1-2(10-6)8-4-3(7-1)11-13-12-4/h5-6H2,(H,7,9,11)(H,8,10,12)
• InChIKey: MBFGKQUIQMEAOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dihydrazinyl-[1,2,5]oxadiazolo[3,4-b]pyrazine
• IUPAC Traditional name: dihydrazinyl-[1,2,5]oxadiazolo[3,4-b]pyrazine
• Synonyms: 5,6-Dihydrazino[1,2,5]oxadiazolo[3,4-b]pyrazine; 5,6-Bis(hydrazino)[1,2,5]oxadiazolo[3,4-b]pyrazine

Database IDs

• MDL Number: MFCD00456526
• PubChem SID: 162041657
• PubChem CID: 392978

CALCULATED PROPERTIES

• Acid pKa: 16.853952
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): -0.49283758
• LogD (pH = 7.4): -0.49028248
• Log P: -0.48986697
• Molar Refractivity: 51.007 cm^3
• Polarizability: 15.237885 Å^3
• Polar Surface Area: 140.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant