1-methylpiperidin-4-yl (1-13C)acetate

• ChemBase ID: 135899
• Molecular Formular: C8H15NO2
• Molecular Mass: 158.20285484
• Monoisotopic Mass: 158.11363356
• SMILES: C[13C](=O)OC1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)O[13C](=O)C
• InChI: InChI=1S/C8H15NO2/c1-7(10)11-8-3-5-9(2)6-4-8/h8H,3-6H2,1-2H3/i7+1
• InChIKey: RWPYOAUYOSFJQV-CDYZYAPPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methylpiperidin-4-yl (1-^1^3C)acetate
• IUPAC Traditional name: 1-methylpiperidin-4-yl (1-^1^3C)acetate
• Synonyms: N-Methyl-4-piperidyl acetate-1-13C; N-甲基-4-哌啶基乙酸酯-1-13C

Database IDs

• CAS Number: 1196157-88-6
• MDL Number: MFCD14155647
• PubChem SID: 162230170
• PubChem CID: 66995449

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -3.0861855
• LogD (pH = 7.4): -1.3852338
• Log P: -0.05064553
• Molar Refractivity: 42.8639 cm^3
• Polarizability: 17.03371 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Mass Shift: M+1

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1
• Risk Statements: 36
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319
• GHS Precautionary statements: P305 + P351 + P338

Product Information

• Purity: 98% (CP)
• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 158.19 by atom % calculation
• Empirical Formula (Hill Notation): 13CC7H15NO2

DETAILS

Sigma Aldrich - 704970

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.