2-azaspiro[4.5]decane-1,3-dione

• ChemBase ID: 122553
• Molecular Formular: C9H13NO2
• Molecular Mass: 167.20502
• Monoisotopic Mass: 167.09462866
• SMILES: N1C(=O)C2(CC1=O)CCCCC2
• Canonical SMILES: O=C1NC(=O)C2(C1)CCCCC2
• InChI: InChI=1S/C9H13NO2/c11-7-6-9(8(12)10-7)4-2-1-3-5-9/h1-6H2,(H,10,11,12)
• InChIKey: BBZBYWMNNPPFKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-azaspiro[4.5]decane-1,3-dione
• IUPAC Traditional name: 2-azaspiro[4.5]decane-1,3-dione
• Synonyms: 2-azaspiro[4.5]decane-1,3-dione

Database IDs

• CAS Number: 1197-80-4
• MDL Number: MFCD04037986
• PubChem SID: 162216906
• PubChem CID: 279581

CALCULATED PROPERTIES

• Acid pKa: 10.424034
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.975504
• LogD (pH = 7.4): 0.9751031
• Log P: 0.9755091
• Molar Refractivity: 43.3577 cm^3
• Polarizability: 17.157507 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 137 - 139°C
• Hydrophobicity(logP): 0.819

Product Information

• Purity: 95%