4-imino-1,3-diazabicyclo[3.1.0]hexan-2-one

• ChemBase ID: 153510
• Molecular Formular: C4H5N3O
• Molecular Mass: 111.102
• Monoisotopic Mass: 111.0432618
• SMILES: C1C2N1C(=O)NC2=N
• Canonical SMILES: N=C1NC(=O)N2C1C2
• InChI: InChI=1S/C4H5N3O/c5-3-2-1-7(2)4(8)6-3/h2H,1H2,(H2,5,6,8)
• InChIKey: BIXBBIPTYBJTRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-imino-1,3-diazabicyclo[3.1.0]hexan-2-one
• IUPAC Traditional name: 4-imino-1,3-diazabicyclo[3.1.0]hexan-2-one
• Synonyms: 4-Imino-1,3-diazabicyclo[3.1.0]hexan-2-one

Database IDs

• CAS Number: 59643-91-3
• EC Number: 261-838-2
• MDL Number: MFCD00056850
• PubChem SID: 24895939; 162247649
• PubChem CID: 68791

CALCULATED PROPERTIES

• Acid pKa: 13.280422
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.1837097
• LogD (pH = 7.4): -1.1735827
• Log P: -1.1734515
• Molar Refractivity: 36.1911 cm^3
• Polarizability: 9.818802 Å^3
• Polar Surface Area: 56.19 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Storage Temperature: 2-8°C

Product Information

• Purity: ~99% (TLC)
• Empirical Formula (Hill Notation): C4H5N3O