piperidine-4-carboxylic acid

• ChemBase ID: 15110
• Molecular Formular: C6H11NO2
• Molecular Mass: 129.15704
• Monoisotopic Mass: 129.0789786
• SMILES: O=C(O)C1CCNCC1
• Canonical SMILES: OC(=O)C1CCNCC1
• InChI: InChI=1S/C6H11NO2/c8-6(9)5-1-3-7-4-2-5/h5,7H,1-4H2,(H,8,9)
• InChIKey: SRJOCJYGOFTFLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: piperidine-4-carboxylic acid
• IUPAC Traditional name: isonipecotic acid
• Synonyms: 4-Piperidinecarboxylic acid; Isonipecotic acid; Piperidine-4-carboxylic acid; HEXAHYDROISONICOTINIC ACID; Isonipecotic acid; H-DL-Inp-OH; Piperidine-4-carboxylic acid; 4-Piperidinecarboxylic acid; Hexahydroisonicotinic acid; ISONIPECOTIC ACID; 4-哌啶甲酸; 六氢异烟酸; 异哌啶酸; 哌啶-4-羧酸

Database IDs

• CAS Number: 498-94-2
• EC Number: 207-872-3
• MDL Number: MFCD00006004
• Beilstein Number: 112553
• Merck Index: 145189
• PubChem SID: 24887575; 24278166; 160978417
• PubChem CID: 3773
• CHEMBL: 279998
• Wikipedia Title: Isonipecotic_acid

CALCULATED PROPERTIES

• Acid pKa: 4.3281593
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.6145089
• LogD (pH = 7.4): -2.5918117
• Log P: -2.5920515
• Molar Refractivity: 33.0753 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

• Apperance: off-white crystalline powder
• Melting Point: >300 °C(lit.); >300°C; >350°C; >350°C; 336°C

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• Storage Warning: IRRITANT; Irritant
• RTECS: NS5150000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: true; 是
• 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: ≥97.0% (NT); 97%; 98%; 99%
• Grade: purum
• Impurities: ≤2% water
• Empirical Formula (Hill Notation): C6H11NO2

DETAILS

MP Biomedicals - 02151362

Crystalline
Purity: 99%
GABA agonist

MP Biomedicals - 05211540

MP Biomedicals Rare Chemical collection

Sigma Aldrich - I18008

Packaging
25, 100 g in poly bottle
Application
Reactant for synthesis of:
• Antibiotic nitroxoline derivatives for cathepsin B inhibition1
• Sphingosine-1-phosphate receptor agonists2
• RhoA inhibitors for cardiovascular disease therapy3
• Alkyl piperidine and piperazine hydroxamic acids as HDAC inhibitors
• CHK1 inhibitors4
• IKK2 inhibitors for investigations into rheumatoid arthritis treatment5

Sigma Aldrich - 80650

Application
Reactant for synthesis of:
• Antibiotic nitroxoline derivatives for cathepsin B inhibition1
• Sphingosine-1-phosphate receptor agonists2
• RhoA inhibitors for cardiovascular disease therapy3
• Alkyl piperidine and piperazine hydroxamic acids as HDAC inhibitors
• CHK1 inhibitors4
• IKK2 inhibitors for investigations into rheumatoid arthritis treatment5