(1R,6S)-2,4-diazabicyclo[4.2.0]octane-3,5-dione

• ChemBase ID: 45043
• Molecular Formular: C6H8N2O2
• Molecular Mass: 140.13992
• Monoisotopic Mass: 140.05857751
• SMILES: N1C(=O)[C@@H]2[C@H](NC1=O)CC2
• Canonical SMILES: O=C1N[C@@H]2CC[C@@H]2C(=O)N1
• InChI: InChI=1S/C6H8N2O2/c9-5-3-1-2-4(3)7-6(10)8-5/h3-4H,1-2H2,(H2,7,8,9,10)/t3-,4+/m0/s1
• InChIKey: FIRMRKTYBGULCU-IUYQGCFVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,6S)-2,4-diazabicyclo[4.2.0]octane-3,5-dione
• IUPAC Traditional name: (1R,6S)-2,4-diazabicyclo[4.2.0]octane-3,5-dione
• Synonyms: 2,4-Diazabicyclo[4.2.0]octane-3,5-dione

Database IDs

• CAS Number: 770746-47-9
• MDL Number: MFCD12827807
• PubChem SID: 162049806
• PubChem CID: 11286508

CALCULATED PROPERTIES

• Acid pKa: 11.683916
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.6394189
• LogD (pH = 7.4): -0.63944095
• Log P: -0.6394186
• Molar Refractivity: 32.8596 cm^3
• Polarizability: 12.846111 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 248 - 249 °C; 248-249°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%