2-phenyl-2-(piperidin-2-yl)acetic acid

• ChemBase ID: 70176
• Molecular Formular: C13H17NO2
• Molecular Mass: 219.27958
• Monoisotopic Mass: 219.12592879
• SMILES: C(=O)(C(C1NCCCC1)c1ccccc1)O
• Canonical SMILES: OC(=O)C(c1ccccc1)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)
• InChIKey: INGSNVSERUZOAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenyl-2-(piperidin-2-yl)acetic acid
• IUPAC Traditional name: phenyl(piperidin-2-yl)acetic acid
• Synonyms: Ritalinic acid; 2-Phenyl-2-(piperidin-2-yl)acetic acid; Ritalinic acid; 利太林酸

Database IDs

• CAS Number: 19395-41-6
• EC Number: 243-020-7
• MDL Number: MFCD06200695
• PubChem SID: 162035900; 24881825
• PubChem CID: 86863

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

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36
• Safety Statements: 26
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95+%; 97%; 99% (CP)
• Empirical Formula (Hill Notation): C13H17NO2

DETAILS

Sigma Aldrich - 602647

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.
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. 602647.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.