(2,3,3,4,4,5,5,6,6-2H9)piperidine-2-carboxylic acid

• ChemBase ID: 136671
• Molecular Formular: C6H11NO2
• Molecular Mass: 129.15704
• Monoisotopic Mass: 129.0789786
• SMILES: C1CCNC(C1)C(=O)O
• Canonical SMILES: OC(=O)C1CCCCN1
• InChI: InChI=1S/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9)
• InChIKey: HXEACLLIILLPRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,3,3,4,4,5,5,6,6-^2H₉)piperidine-2-carboxylic acid
• IUPAC Traditional name: (2,3,3,4,4,5,5,6,6-^2H₉)piperidine-2-carboxylic acid
• Synonyms: DL-Pipecolic acid-(piperidine-d9); DL-2-Piperidine-d9 carboxylic acid; 2-Piperidine-2,3,3,4,4,5,5,6,6-d9-carboxylic Acid; 2-Piperidinecarboxylic Acid-d9; Pipecolic Acid-d9; (RS)-2-Piperidinecarboxylic Acid-d9; (±)-2-Piperidinecarboxylic Acid-d9; (±)-Pipecolic Acid-d9; 2-Carboxypiperidine-d9; 2-Pipecolinic Acid-d9; 2-Piperidinylcarboxylic Acid-d9; DL-2-Piperidinecarboxylic Acid-d9; DL-Pipecolic Acid-d9; Dihydrobaikiane-d9; Hexahydro-2-picolinic Acid; -d9 Homoproline-d9; NSC 17125-d9; Pipecolinic Acid-d9; Piperidine-6-carboxylic Acid-d9; Piperolinic Acid-d9; α-Pipecolinic Acid-d9; DL-Pipecolic Acid-d9

Database IDs

• CAS Number: 790612-94-1
• PubChem SID: 162230941
• PubChem CID: 71309976

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: 272 °C(lit.)
• Mass Shift: M+9

Product Information

• Purity: 97% (CP)
• Isotopic Purity: 97 atom % D
• Mol. Weight: mol wt 137.94 by atom % calculation
• Empirical Formula (Hill Notation): C6D9H2NO2

DETAILS

Sigma Aldrich - 688444

包装
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.

Toronto Research Chemicals - P479762

Labelled DL-Pipecolinic Acid (P479762). Pipecolic acid is involved in synaptic transmission in the central nervous system.

REFERENCES

• Nomura Y., et al.: Neurochem. Res., 6, 391 (1981)