Tert-butyl 3-cyanopiperidine-1-carboxylate

HCID 2756785CAS 91419-53-3

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Grundinformationen

Standard-SMILES: CC(C)(C)OC(=O)N1CCCC(C#N)C1
InChIKey: UEFZTXGFHKPSFS-UHFFFAOYSA-N
Summenformel: C11H18N2O2
Durchschnittliche Molmasse: 210,27 g/mol
Monoisotopische Masse: 210,13682782

Namen und Bezeichner

Bevorzugter Name: Tert-butyl 3-cyanopiperidine-1-carboxylate
IUPAC: tert-butyl 3-cyanopiperidine-1-carboxylate
Englischer Name: N-Boc-3-Cyanopiperidine
Summenformel: C11H18N2O2
Molmasse: 210.27

Namen und Synonyme

tert-butyl 3-cyanopiperidine-1-carboxylateRefChem:893305672-488-991419-53-31-N-Boc-3-cyanopiperidinen-boc-3-cyanopiperidine1-Boc-3-cyanopiperidine(+/-)-1-n-boc-3-cyano-piperidineMFCD018612221-Piperidinecarboxylic acid, 3-cyano-, 1,1-dimethylethyl ester1-BOC-PIPERIDINE-3-CARBONITRILE1-tert-Butoxycarbonyl-3-cyanopiperidine

Weitere Namen anzeigen

N-Boc-3-CyanopiperidN-BOC-CYANOPIPERIDINE1-Boc-3-cyanopiperdine1-Boc-3-cyanopiperidinN-BOC-3-CYANO-PIPERIDINE1-N-BOC-3-CYANOPIPERDINE3-cyano-1-N-Boc-piperidine(R)-N-1-BOC-3-CYANOPIPERDINE

3-cyano-piperidine-1-carboxylic acid tert-butyl esterDTXSID10373535CS-D0645AC-2374AS-16165SY004325B45151-n-boc-3-cyano-piperidine

Datenbank-Bezeichner

CAS: 91419-53-3
PubChem CID: 2756785
DTXSID: DTXSID10373535
EC Number: 672-488-9
Nikkaji: J828.297H

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,3
Polarare Oberfläche (TPSA): 53,3 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 2
Schwere Atome: 15
Formalladung: 0
Komplexität: 285

Physikochemische Eigenschaften

Schmelzpunkt: 60 · 60-65℃
Siedepunkt: 40 °C/30mmHg · 40°C/30mmHg(lit.)
Dichte: 1.07 · 1.07±0.1 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
Löslichkeit: soluble in Methanol
pka: -3.42 · -3.42±0.40(Predicted)
Aggregatzustand: Powder
Farbe: White to yellow
InChI: InChI=1S/C11H18N2O2/c1-11(2,3)15-10(14)13-6-4-5-9(7-12)8-13/h9H,4-6,8H2,1-3H3
InChIKey: UEFZTXGFHKPSFS-UHFFFAOYSA-N
SMILES: N1(C(OC(C)(C)C)=O)CCCC(C#N)C1
CAS Datenbank: 91419 · 91419-53-3(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (95.3%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 43 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (95.3%)

Sicherheitsdaten

wgk: 3
ridadr: UN 3077 9 / PGIII
hs_code: 29335990
risk_code: 22-36/37/38-50
hazard_code: Xn,N
safety_code: 26-61
hazard_class: 6.1
packing_group: III
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Acute Tox. 4 OralAquatic Acute 1Eye Irrit. 2Skin Irrit. 2STOT SE 3