piperidine-3-carboxamide

• ChemBase ID: 69507
• Molecular Formular: C6H12N2O
• Molecular Mass: 128.17228
• Monoisotopic Mass: 128.09496301
• SMILES: N1CC(CCC1)C(=O)N
• Canonical SMILES: NC(=O)C1CCCNC1
• InChI: InChI=1S/C6H12N2O/c7-6(9)5-2-1-3-8-4-5/h5,8H,1-4H2,(H2,7,9)
• InChIKey: BVOCPVIXARZNQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: piperidine-3-carboxamide
• IUPAC Traditional name: nipecotamide
• Synonyms: 3-Carbamoylpiperidine; 3-Piperidinecarboxamide; Nipecotamide; Piperidine-3-carboxamide; Nipecotamide; HEXAHYDRONICOTINAMIDE; 3-哌啶甲酰胺

Database IDs

• CAS Number: 4138-26-5
• EC Number: 223-962-5
• MDL Number: MFCD00005993
• PubChem SID: 162035233; 24897851
• PubChem CID: 92980

CALCULATED PROPERTIES

• Acid pKa: 16.64056
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.9568841
• LogD (pH = 7.4): -2.9390097
• Log P: -0.770803
• Molar Refractivity: 34.7435 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: 103-106 °C(lit.); 103-106°C; 263 - 265°C
• Hydrophobicity(logP): -0.637

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• 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%; 95+%
• Empirical Formula (Hill Notation): C6H12N2O

DETAILS

MP Biomedicals - 05215531

MP Biomedicals Rare Chemical collection

Sigma Aldrich - N8105

Packaging
10, 50 g in glass bottle
Application
Reactant for synthesis of:
• DPP-4 inhibitors1
• IKKβ inhibitors2
• Spiroimidazolidinone NPC1L1 inhibitors3
• Sulfamides4
• Phosphodiesterase 5 inhibtors5
• Anti-HIV agents6