piperidine-4-carboxamide

• ChemBase ID: 67415
• Molecular Formular: C6H12N2O
• Molecular Mass: 128.17228
• Monoisotopic Mass: 128.09496301
• SMILES: N1CCC(CC1)C(=O)N
• Canonical SMILES: NC(=O)C1CCNCC1
• InChI: InChI=1S/C6H12N2O/c7-6(9)5-1-3-8-4-2-5/h5,8H,1-4H2,(H2,7,9)
• InChIKey: DPBWFNDFMCCGGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: piperidine-4-carboxamide
• IUPAC Traditional name: piperidine-4-carboxamide
• Synonyms: Piperidine-4-carboxamide; Hexahydroisonicotinamide; 4-Piperidinecarboxamide; Isonipecotamide; HEXAHYDROISONICOTINAMIDE; Piperidine-4-carboxamide; Isonipecotamide; 4-Piperidinecarboxamide; 4-(Aminocarbonyl)piperidine; 4-Carbamoylpiperidine; 4-Carboxamidopiperidine; 4-Piperidylcarboxamide; NSC 82318; Piperidine-4-carboxylic Acid Amide; Isonipecotamide; 哌啶-4-甲酰胺; 异哌啶基甲酰胺; 4-哌啶甲酰胺; 哌啶-4-甲酰胺

Database IDs

• CAS Number: 39546-32-2
• EC Number: 254-501-6
• MDL Number: MFCD00038012
• Beilstein Number: 112554
• PubChem SID: 162033150; 24895948
• PubChem CID: 3772

CALCULATED PROPERTIES

• Acid pKa: 16.659435
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -4.1526823
• LogD (pH = 7.4): -3.5682623
• Log P: -0.9267104
• Molar Refractivity: 34.8975 cm^3
• Polarizability: 13.794192 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145-148 °C(lit.); 148-149°C; 148-151°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: false; 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C6H12N2O

DETAILS

MP Biomedicals - 05215541

MP Biomedicals Rare Chemical collection

Sigma Aldrich - I17907

Packaging
25, 100 g in poly bottle
Application
Reactant for synthesis of:
• Survival motor neuron (SMN) protein modulators1
• Diaminotriazine hNav1.7 inhibitors2
• Heteroalicyclic carboxamidines as inhibitors of inducible nitric oxide synthase3
• Orally available naphthyridine protein kinase D inhibitors4
• Phosphodiesterase 5 inhibitors5Reactant for identification of small molecular inhibitors of importin-β mediated nublear import6

Toronto Research Chemicals - I821800

Anesthetic, analgesic, antimicrobial and cooling agent for prevention or treatment of skin irritation.

REFERENCES

• Gaster, L.M., et al.: J. Med. Chem., 36, 4121 (1993)