piperidine-2-carboxylic acid

• ChemBase ID: 138571
• Molecular Formular: C6H11NO2
• Molecular Mass: 130.14969484
• Monoisotopic Mass: 130.08233344
• SMILES: C1CCNC(C1)[13C](=O)O
• Canonical SMILES: O[13C](=O)C1CCCCN1
• InChI: InChI=1S/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9)/i6+1
• InChIKey: HXEACLLIILLPRG-PTQBSOBMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: piperidine-2-carboxylic acid
• IUPAC Traditional name: (+/-)-pipecolic acid
• Synonyms: 2-Piperidinecarboxylic acid-(carboxy-13C); DL-Pipecolinic acid-(carboxy-13C); 2-哌啶甲酸（羧基-13C）; DL-2-哌啶酸-羧基-13C

Database IDs

• CAS Number: 287389-44-0
• MDL Number: MFCD01075574
• PubChem SID: 24872754; 162232825
• PubChem CID: 16213566

CALCULATED PROPERTIES

• Acid pKa: 2.0631034
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.124041
• LogD (pH = 7.4): -2.1243129
• Log P: -2.1239622
• Molar Refractivity: 32.6653 cm^3
• Polarizability: 13.120767 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 282 °C (dec.)(lit.)
• Mass Shift: M+1

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 130.15 by atom % calculation
• Empirical Formula (Hill Notation): 13CC5H11NO2

DETAILS

Sigma Aldrich - 492493

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.