8-methyl-3-oxa-1-azaspiro[4.5]decan-2-one

• ChemBase ID: 247023
• Molecular Formular: C9H15NO2
• Molecular Mass: 169.2209
• Monoisotopic Mass: 169.11027873
• SMILES: C1(=O)NC2(CO1)CCC(CC2)C
• Canonical SMILES: CC1CCC2(CC1)COC(=O)N2
• InChI: InChI=1S/C9H15NO2/c1-7-2-4-9(5-3-7)6-12-8(11)10-9/h7H,2-6H2,1H3,(H,10,11)
• InChIKey: LWZJDXHMPUQCTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methyl-3-oxa-1-azaspiro[4.5]decan-2-one
• IUPAC Traditional name: 8-methyl-3-oxa-1-azaspiro[4.5]decan-2-one
• Synonyms: 8-methyl-3-oxa-1-azaspiro[4.5]decan-2-one

Database IDs

• MDL Number: MFCD21266244
• PubChem SID: 164302933
• PubChem CID: 65586390

CALCULATED PROPERTIES

• Acid pKa: 13.021174
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.6512122
• LogD (pH = 7.4): 1.6512114
• Log P: 1.6512122
• Molar Refractivity: 44.4696 cm^3
• Polarizability: 17.768986 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 126 - 128°C
• Hydrophobicity(logP): 1.748

Product Information

• Purity: 95%