tert-Butyl 4-carbamothioylpiperidine-1-carboxylate

HCID 2735648CAS 214834-18-1

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Grundinformationen

Standard-SMILES: CC(C)(C)OC(=O)N1CCC(C(N)=S)CC1
InChIKey: SCGQNJHAAYUQOO-UHFFFAOYSA-N
Summenformel: C11H20N2O2S
Durchschnittliche Molmasse: 244,36 g/mol
Monoisotopische Masse: 244,12454888

Namen und Bezeichner

Bevorzugter Name: tert-Butyl 4-carbamothioylpiperidine-1-carboxylate
IUPAC: tert-butyl 4-carbamothioylpiperidine-1-carboxylate
Englischer Name: tert-Butyl 4-(aminocarbothioyl)tetrahydropyridine-1(2H)-carboxylate
Summenformel: C11H20N2O2S
Molmasse: 244.36

Namen und Synonyme

214834-18-1tert-butyl 4-carbamothioylpiperidine-1-carboxylateDTXSID40370855RefChem:383597DTXCID60321889692-212-0tert-Butyl 4-(Aminocarbothioyl)tetrahydropyridine-1(2H)-carboxylate1-tert-Butoxycarbonylpiperidine-4-carbothioamideMFCD02180954C11H20N2O2STERT-BUTYL 4-THIOCARBAMOYLPIPERIDINE-1-CARBOXYLATEPiperidine-4-thiocarboxamide, N1-BOC protected

Weitere Namen anzeigen

BUTTPARK 146\06-96N-Boc-4-PiperidinecarbothioaMideN-BOC-piperidine-4-carbothioamideN1-BOC-PIPERIDINE-4-THIOCARBOXAMIDE4-Carbamothioylpiperidine, N1-BOC protectedPIPERIDINE-4-THIOCARBOXAMIDE, 1-BOC PROTECTED

N-BOC-Piperidine-4-thiocarboxamide1-Boc-4-thiocarbamoylpiperidinetert-butyl 4-(aminothioxomethyl)piperidinecarboxylate1-Boc-piperidine-4-carbothioamidetert-butyl 4-Thiocarbamoyl-piperidine-1-carboxylateSCHEMBL163922tert-butyl 4-(aminocarbonothioyl)piperidine-1-carboxylateSCGQNJHAAYUQOO-UHFFFAOYSA-N

Datenbank-Bezeichner

CAS: 214834-18-1
PubChem CID: 2735648
DTXSID: DTXSID40370855
EC Number: 692-212-0

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,1
Polarare Oberfläche (TPSA): 87,7 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 3
Schwere Atome: 16
Formalladung: 0
Komplexität: 278

Physikochemische Eigenschaften

Schmelzpunkt: 130 °C · 130 °C
Siedepunkt: 356 · 356.0±52.0 °C(Predicted)
Dichte: 1.158 · 1.158±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
Aggregatzustand: solid
pka: 13.03 · 13.03±0.20(Predicted)
Farbe: White

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H301 (16.7%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P262, P264, P264+P265, P270, P271, P273, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 6 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.