2-azaspiro[4.6]undecan-3-one

• ChemBase ID: 58136
• Molecular Formular: C10H17NO
• Molecular Mass: 167.24808
• Monoisotopic Mass: 167.13101417
• SMILES: C12(CCCCCC1)CNC(=O)C2
• Canonical SMILES: O=C1NCC2(C1)CCCCCC2
• InChI: InChI=1S/C10H17NO/c12-9-7-10(8-11-9)5-3-1-2-4-6-10/h1-8H2,(H,11,12)
• InChIKey: YXTWCCJCYBPHGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-azaspiro[4.6]undecan-3-one
• IUPAC Traditional name: 2-azaspiro[4.6]undecan-3-one
• Synonyms: 2-Azaspiro[4.6]undecan-3-one; 2-Azaspiro[4.6]undecan-3-one

Database IDs

• CAS Number: 134617-89-3
• MDL Number: MFCD09864499
• PubChem SID: 162062899
• PubChem CID: 23336699

CALCULATED PROPERTIES

• Acid pKa: 14.981805
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.477913
• LogD (pH = 7.4): 1.4779131
• Log P: 1.4779131
• Molar Refractivity: 47.7294 cm^3
• Polarizability: 18.897352 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C10H17NO

DETAILS

Sigma Aldrich - CBR00301

Other Notes
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Legal Information
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