N-(2,6-dimethylphenyl)-1-[(1,2,3-13C3)propyl]piperidine-2-carboxamide

• ChemBase ID: 136416
• Molecular Formular: C17H26N2O
• Molecular Mass: 277.37910451
• Monoisotopic Mass: 277.21457798
• SMILES: Cc1cccc(c1NC(=O)C1CCCCN1[13CH2][13CH2][13CH3])C
• Canonical SMILES: [13CH3][13CH2][13CH2]N1CCCCC1C(=O)Nc1c(C)cccc1C
• InChI: InChI=1S/C17H26N2O/c1-4-11-19-12-6-5-10-15(19)17(20)18-16-13(2)8-7-9-14(16)3/h7-9,15H,4-6,10-12H2,1-3H3,(H,18,20)/i1+1,4+1,11+1
• InChIKey: ZKMNUMMKYBVTFN-VACMSZJHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,6-dimethylphenyl)-1-[(1,2,3-^1^3C₃)propyl]piperidine-2-carboxamide
• IUPAC Traditional name: N-(2,6-dimethylphenyl)-1-[(1,2,3-^1^3C₃)propyl]piperidine-2-carboxamide
• Synonyms: Ripivacaine-(propyl-13C3)

Database IDs

• PubChem SID: 162230686
• PubChem CID: 71309793

CALCULATED PROPERTIES

• Acid pKa: 13.623526
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7783761
• LogD (pH = 7.4): 3.5127594
• Log P: 4.07095
• Molar Refractivity: 85.5923 cm^3
• Polarizability: 32.441116 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Mass Shift: M+3

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: 26/27/28-36/38
• Safety Statements: 22-26-36/37/39-45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H300-H310-H315-H319-H330
• GHS Precautionary statements: P260-P264-P280-P284-P301 + P310-P302 + P350
• RID/ADR: UN 2811 6.1/PG 2

Product Information

• Purity: 97% (CP)
• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 277.35 by atom % calculation
• Empirical Formula (Hill Notation): 13C3C14H26N2O

DETAILS

Sigma Aldrich - 696013

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.