2-[(1,2,3,4,5,6-13C6)phenyl]-2-(piperidin-2-yl)acetic acid

• ChemBase ID: 136264
• Molecular Formular: C13H17NO2
• Molecular Mass: 225.23550903
• Monoisotopic Mass: 225.14605782
• SMILES: [13cH]1[13cH][13cH][13c]([13cH][13cH]1)C(C1CCCCN1)C(=O)O
• Canonical SMILES: OC(=O)C([13c]1[13cH][13cH][13cH][13cH][13cH]1)C1CCCCN1
• InChI: InChI=1S/C13H17NO2/c15-13(16)12(10-6-2-1-3-7-10)11-8-4-5-9-14-11/h1-3,6-7,11-12,14H,4-5,8-9H2,(H,15,16)/i1+1,2+1,3+1,6+1,7+1,10+1
• InChIKey: INGSNVSERUZOAK-QBTRQFLCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1,2,3,4,5,6-^1^3C₆)phenyl]-2-(piperidin-2-yl)acetic acid
• IUPAC Traditional name: (1,2,3,4,5,6-^1^3C₆)phenyl(piperidin-2-yl)acetic acid
• Synonyms: Ritalinic acid-(phenyl -13C6); 利太林酸（苯基-13C6）

Database IDs

• MDL Number: MFCD16621439
• PubChem SID: 162230535
• PubChem CID: 71309695

CALCULATED PROPERTIES

• Acid pKa: 3.734133
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.3683553
• LogD (pH = 7.4): -0.3631216
• Log P: -0.36274523
• Molar Refractivity: 61.9591 cm^3
• Polarizability: 24.522444 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Mass Shift: M+6

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

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 225.18 by atom % calculation
• Empirical Formula (Hill Notation): 13C6C7H17NO2

DETAILS

Sigma Aldrich - 715921

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.