4-amino-1,3-diazaspiro[4.4]non-3-en-2-one

• ChemBase ID: 235693
• Molecular Formular: C7H11N3O
• Molecular Mass: 153.18174
• Monoisotopic Mass: 153.09021199
• SMILES: N1=C(C2(NC1=O)CCCC2)N
• Canonical SMILES: NC1=NC(=O)NC21CCCC2
• InChI: InChI=1S/C7H11N3O/c8-5-7(3-1-2-4-7)10-6(11)9-5/h1-4H2,(H3,8,9,10,11)
• InChIKey: DIUVPYHADIHUPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-1,3-diazaspiro[4.4]non-3-en-2-one
• IUPAC Traditional name: 4-amino-1,3-diazaspiro[4.4]non-3-en-2-one
• Synonyms: 4-amino-1,3-diazaspiro[4.4]non-3-en-2-one

Database IDs

• MDL Number: MFCD22196435
• PubChem SID: 164291603
• PubChem CID: 71755566

CALCULATED PROPERTIES

• Acid pKa: 10.773269
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.26927906
• LogD (pH = 7.4): -0.2500623
• Log P: -0.24964659
• Molar Refractivity: 39.4783 cm^3
• Polarizability: 15.278986 Å^3
• Polar Surface Area: 67.48 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 250 - 252°C
• Hydrophobicity(logP): -0.212

Product Information

• Purity: 95%