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

• ChemBase ID: 798795
• Molecular Formular: C7H10N2O
• Molecular Mass: 138.1671
• Monoisotopic Mass: 138.07931295
• SMILES: C1CCC21N=C(NC2=O)C
• Canonical SMILES: O=C1NC(=NC21CCC2)C
• InChI: InChI=1S/C7H10N2O/c1-5-8-6(10)7(9-5)3-2-4-7/h2-4H2,1H3,(H,8,9,10)
• InChIKey: HAWXVDXCRMZIOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1211594-73-8

CALCULATED PROPERTIES

• Acid pKa: 13.249512
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.0139624495
• LogD (pH = 7.4): 0.034004726
• Log P: 0.03426693
• Molar Refractivity: 36.2785 cm^3
• Polarizability: 14.122968 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%