(2S)-1-[(4-13C)butyl]-N-(2,6-dimethylphenyl)piperidine-2-carboxamide

• ChemBase ID: 136047
• Molecular Formular: C18H28N2O
• Molecular Mass: 289.42037484
• Monoisotopic Mass: 289.22351836
• SMILES: Cc1cccc(c1NC(=O)[C@@H]1CCCCN1CCC[13CH3])C
• Canonical SMILES: [13CH3]CCCN1CCCC[C@H]1C(=O)Nc1c(C)cccc1C
• InChI: InChI=1S/C18H28N2O/c1-4-5-12-20-13-7-6-11-16(20)18(21)19-17-14(2)9-8-10-15(17)3/h8-10,16H,4-7,11-13H2,1-3H3,(H,19,21)/t16-/m0/s1/i1+1
• InChIKey: LEBVLXFERQHONN-FZZVNHHHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-[(4-^1^3C)butyl]-N-(2,6-dimethylphenyl)piperidine-2-carboxamide
• IUPAC Traditional name: (2S)-1-[(4-^1^3C)butyl]-N-(2,6-dimethylphenyl)piperidine-2-carboxamide
• Synonyms: Bupivacaine-(butyl-1-13C); 布比卡因-丁基-1-13C

Database IDs

• CAS Number: 1217442-06-2
• PubChem SID: 162230318
• PubChem CID: 71309563

CALCULATED PROPERTIES

• Acid pKa: 13.623539
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0522962
• LogD (pH = 7.4): 3.8159845
• Log P: 4.5155187
• Molar Refractivity: 90.1933 cm^3
• Polarizability: 34.286346 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Mass Shift: M+1

Safety Information

• European Hazard Symbols: Highly toxic (T+)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 26/27/28-38-41
• Safety Statements: 22-26-36/37/39-45
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H300-H310-H315-H318-H330
• GHS Precautionary statements: P260-P264-P280-P284-P301 + P310-P302 + P350
• RID/ADR: UN 2811 6.1/PG 2

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 289.41 by atom % calculation
• Empirical Formula (Hill Notation): 13CC17H28N2O

DETAILS

Sigma Aldrich - 606189

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.