2,2,6,6-tetramethyl(1-15N)piperidin-4-one

• ChemBase ID: 134733
• Molecular Formular: C9H17NO
• Molecular Mass: 156.2307889
• Monoisotopic Mass: 156.12804906
• SMILES: CC1(CC(=O)CC([15NH]1)(C)C)C
• Canonical SMILES: O=C1CC(C)(C)[15NH]C(C1)(C)C
• InChI: InChI=1S/C9H17NO/c1-8(2)5-7(11)6-9(3,4)10-8/h10H,5-6H2,1-4H3/i10+1
• InChIKey: JWUXJYZVKZKLTJ-DETAZLGJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,6,6-tetramethyl(1-^1^5N)piperidin-4-one
• IUPAC Traditional name: 2,2,6,6-tetramethyl(1-^1^5N)piperidin-4-one
• Synonyms: 4-Oxo-2,2,6,6-tetramethylpiperidine-d17-1-15N; 4-氧-2,2,6,6-四甲基哌啶-d17-1-15N

Database IDs

• CAS Number: 80404-11-1
• MDL Number: MFCD00209771
• PubChem SID: 162229009
• PubChem CID: 10888153

CALCULATED PROPERTIES

• Acid pKa: 18.60688
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.6197476
• LogD (pH = 7.4): 0.0537823
• Log P: 1.1843883
• Molar Refractivity: 45.2828 cm^3
• Polarizability: 18.177366 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 34-38 °C(lit.)
• Flash Point: 163.4 °F; 73 °C
• Mass Shift: M+18

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Isotopic Purity: 98 atom % 15N; 98 atom % D
• Description: TEMPONE precursor
• Mol. Weight: mol wt 173.33 by atom % calculation
• Empirical Formula (Hill Notation): C9D1715NO

DETAILS

Sigma Aldrich - 591173

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.