2,7-diazaspiro[4.5]decan-1-one

• ChemBase ID: 69072
• Molecular Formular: C8H14N2O
• Molecular Mass: 154.20956
• Monoisotopic Mass: 154.11061308
• SMILES: C1(=O)NCCC21CNCCC2
• Canonical SMILES: O=C1NCCC21CCCNC2
• InChI: InChI=1S/C8H14N2O/c11-7-8(3-5-10-7)2-1-4-9-6-8/h9H,1-6H2,(H,10,11)
• InChIKey: KIMWNWBXVWTJDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,7-diazaspiro[4.5]decan-1-one
• IUPAC Traditional name: 2,7-diazaspiro[4.5]decan-1-one
• Synonyms: 2,7-Diazaspiro[4.5]decan-1-one

Database IDs

• CAS Number: 887118-43-6
• MDL Number: MFCD12406550
• PubChem SID: 162034801
• PubChem CID: 23135196

CALCULATED PROPERTIES

• Acid pKa: 14.723292
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.6688256
• LogD (pH = 7.4): -2.7927356
• Log P: -0.4646455
• Molar Refractivity: 42.4096 cm^3
• Polarizability: 16.74643 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%