8-amino-6,7-diazaspiro[3.4]oct-7-en-5-one

• ChemBase ID: 51318
• Molecular Formular: C6H9N3O
• Molecular Mass: 139.15516
• Monoisotopic Mass: 139.07456192
• SMILES: C12(C(=NNC1=O)N)CCC2
• Canonical SMILES: O=C1NN=C(C21CCC2)N
• InChI: InChI=1S/C6H9N3O/c7-4-6(2-1-3-6)5(10)9-8-4/h1-3H2,(H2,7,8)(H,9,10)
• InChIKey: XYLDQKUMKZCVCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-amino-6,7-diazaspiro[3.4]oct-7-en-5-one
• IUPAC Traditional name: 8-amino-6,7-diazaspiro[3.4]oct-7-en-5-one
• Synonyms: 8-Amino-6,7-diazaspiro[3.4]oct-7-en-5-one

Database IDs

• MDL Number: MFCD16140329
• PubChem SID: 162056081
• PubChem CID: 50853151

CALCULATED PROPERTIES

• Acid pKa: 10.011518
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.35606426
• LogD (pH = 7.4): -0.3554546
• Log P: -0.354492
• Molar Refractivity: 35.0857 cm^3
• Polarizability: 13.453091 Å^3
• Polar Surface Area: 67.48 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 86 - 88 °C; 86-88°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%