Ethyl (3S)-piperidine-3-carboxylate

HCID 187784CAS 37675-18-6

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Grundinformationen

Standard-SMILES: CCOC(=O)[C@H]1CCCNC1
InChIKey: XIWBSOUNZWSFKU-ZETCQYMHSA-N
Summenformel: C8H15NO2
Durchschnittliche Molmasse: 157,21 g/mol
Monoisotopische Masse: 157,11027872

Namen und Bezeichner

Bevorzugter Name: Ethyl (3S)-piperidine-3-carboxylate
IUPAC: ethyl (3S)-piperidine-3-carboxylate
Englischer Name: Ethyl (3S)-piperidine-3-carboxylate
Summenformel: C8H15NO2
Molmasse: 157.21

Namen und Synonyme

37675-18-6ethyl (3S)-piperidine-3-carboxylateDTXSID10191110RefChem:138455DTXCID20113601609-464-4(S)-Ethyl piperidine-3-carboxylate(S)-(+)-Nipecotic Acid Ethyl EsterEthyl (S)-piperidine-3-carboxylateMFCD00792499Ethyl (S)-nipecotate(S)-Ethyl nipecotate

Weitere Namen anzeigen

H-S-3PIP-OET(S)-nipecotate(S)-ETHYL-NIPECOTATEEthyl L-nipecotate, 97%(3s)-(+)-ethyl Nipecotate(S)-1-BOC-ETHYL NIPECOTATE(S)-Ethyl piperidine-3-ca...

(S)-(+)-ETHYL NIPECOTATEEthyl (S)-(+)-NipecotateEthyl (S)-(+)-3-Piperidinecarboxylate(s)-(+)-ethylnipecotateSCHEMBL134525N0679CS-W010912EN300-83429

Datenbank-Bezeichner

CAS: 37675-18-6
PubChem CID: 187784
DTXSID: DTXSID10191110
EC Number: 609-464-4
Nikkaji: J231.782F

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,1
Polarare Oberfläche (TPSA): 38,3 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 3
Schwere Atome: 11
Formalladung: 0
Komplexität: 136

Physikochemische Eigenschaften

Siedepunkt: 102 · 102-104 °C/7 mmHg(lit.)
Dichte: 1.043 g/mL · 1.043 g/mL at 25 °C
Brechungsindex: 20 · n20/D 1.471
Flammpunkt: 77 °C · 77 °C
storage temp.: -20 °C · Keep in dark place,Inert atmosphere,Store in freezer, under -20°C
pka: 9.35 · 9.35±0.10(Predicted)
Aggregatzustand: clear liquid
Farbe: Colorless to Almost colorless
Wichte: 1.012 · 1.012
InChI: 1S/C8H15NO2/c1-2-11-8(10)7-4-3-5-9-6-7/h7,9H,2-6H2,1H3/t7-/m0/s1
InChIKey: XIWBSOUNZWSFKU-ZETCQYMHSA-N
SMILES: CCOC(=O)[C@H]1CCCNC1
CAS Datenbank: 37675 · 37675-18-6(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H315 (10.9%): Causes skin irritation [Warning Skin corrosion/irritation]

P264, P264+P265, P280, P302+P352, P305+P354+P338, P317, P321, P332+P317, and P362+P364 (click each P-code to see the statement)

Aggregated GHS information provided per 46 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (10.9%)

Sicherheitsdaten

wgk: 3
ridadr: NA 1993 / PGIII
hs_code: 29339900
risk_code: 36/37/38-41
hazard_code: Xi
safety_code: 26-36/37/39-39-36
Speicherklasse: 10 - Combustible liquids
Hazard Classifications: Eye Dam. 1

Chemie und Industrie

Anwendungen · 1 Eintrag

VerwendenReactant for synthesis of:DPP-4 inhibitorsJAK2 inhibitorsSerotonin and noradrenaline reuptake inhibitorsHuman tryptase inhibitorsAnti-thrombotic nicecotamidesReactive for oxidative C-arylation of free (NH)-heterocycles via direct (sp3) C-H bond functionalization