(2S)-6-oxopiperidine-2-carboxylic acid

• ChemBase ID: 69556
• Molecular Formular: C6H9NO3
• Molecular Mass: 143.14056
• Monoisotopic Mass: 143.05824315
• SMILES: N1C(=O)CCC[C@H]1C(=O)O
• Canonical SMILES: O=C1CCC[C@H](N1)C(=O)O
• InChI: InChI=1S/C6H9NO3/c8-5-3-1-2-4(7-5)6(9)10/h4H,1-3H2,(H,7,8)(H,9,10)/t4-/m0/s1
• InChIKey: FZXCPFJMYOQZCA-BYPYZUCNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-6-oxopiperidine-2-carboxylic acid
• IUPAC Traditional name: (2S)-6-oxopiperidine-2-carboxylic acid
• Synonyms: L-Pyrohomoglutamic acid; 6-Oxo-L-pipecolic acid; (S)-2-Piperidone-6-carboxylic acid; (S)-6-Oxo-2-piperidinecarboxylic acid; (S)-2-Piperidinone-6-carboxylic acid; 6-氧代-L-哌啶甲酸; (S)-2-哌啶酮-6-甲酸; (S)-2-哌啶酮-6-羧酸

Database IDs

• CAS Number: 34622-39-4
• MDL Number: MFCD03839863
• PubChem SID: 162035282
• PubChem CID: 11126383

CALCULATED PROPERTIES

• Acid pKa: 3.7701788
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.176104
• LogD (pH = 7.4): -3.7209208
• Log P: -0.44510102
• Molar Refractivity: 32.6888 cm^3
• Polarizability: 12.907137 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/37/38
• Safety Statements: 26
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥95.0% (HPLC); 95+%
• Impurities: ≤5.0% water
• Empirical Formula (Hill Notation): C6H9NO3

DETAILS

Sigma Aldrich - 36323

Packaging
1 g in poly tube
5 g in poly bottle