Piperidin-3-carboxamid

3-Piperidinecarboxamide

HCID 92980CAS 4138-26-5

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Grundinformationen

Standard-SMILES: NC(=O)C1CCCNC1
InChIKey: BVOCPVIXARZNQN-UHFFFAOYSA-N
Summenformel: C6H12N2O
Durchschnittliche Molmasse: 128,17 g/mol
Monoisotopische Masse: 128,094963

Überblick

Nipecotamide is the amide resulting from the formal condensation of nipecotic acid with ammonia.

Namen und Bezeichner

Bevorzugter Name: 3-Piperidinecarboxamide
IUPAC: piperidine-3-carboxamide
Lokaler Name: Piperidin-3-carboxamid
Englischer Name: Nipecotamide
Summenformel: C6H12N2O
Molmasse: 128.17

Namen und Synonyme

Nipecotamide4138-26-53-PiperidinecarboxamideNipecotic acid amideCHEBI:60116DTXSID601313721RefChem:854195DTXCID20893794223-962-5Piperidine-3-carboxamideMFCD00005993NSC523303

Weitere Namen anzeigen

Nipecotamide>Nipecotamide,95%Nipecotamide,97%TIMTEC-BB SBB0042393-CarbamoylpiperidineNipecotaMide, 95% 5GR

HEXAHYDRONICOTINAMIDEPiperidin-3-carboxylic amideSMR000059034MLS000056354HMS2235A10PB19847PS-36993-PIPERIDINECARBOXAMIDE HYDROCHLORIDE

Datenbank-Bezeichner

CAS: 4138-26-5
PubChem CID: 92980
DTXSID: DTXSID601313721
ChEMBL: CHEMBL1546193
ChEBI: CHEBI:60116
EC Number: 223-962-5
Nikkaji: J208.768E

Eigenschaften

Berechnete Struktureigenschaften

XLogP: -1,3
Polarare Oberfläche (TPSA): 55,1 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 1
Schwere Atome: 9
Formalladung: 0
Komplexität: 114

Experimentelle und physikochemische Eigenschaften

Solubility>19.2 [ug/mL] (The mean of the results at pH 7.4)

Physikochemische Eigenschaften

Schmelzpunkt: 103 · 103-106 °C(lit.)
Siedepunkt: 237.61 °C · 237.61°C (rough estimate)
Dichte: 1.0754 · 1.0754 (rough estimate)
Brechungsindex: 1.488 · 1.4880 (estimate)
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
pka: 16.5 · 16.50±0.20(Predicted)
Aggregatzustand: Crystalline Powder
Farbe: Yellow
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
SMILES: N1CCCC(C(N)=O)C1
CAS Datenbank: 4138 · 4138-26-5(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Sicherheitsdaten

wgk: 3
hs_code: 29339900
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-37/39
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen

VerwendenNipecotamide, is a budiling blcok used in the sythnesis of various compounds, such as DPP-4 inhibitors, IKKβ inhibitors, piroimidazolidinone NPC1L1 inhibitors, and Anti-HIV agents.