Tert-butyl 4-iodopiperidine-1-carboxylate

HCID 10892302CAS 301673-14-3

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Grundinformationen

Standard-SMILES: CC(C)(C)OC(=O)N1CCC(I)CC1
InChIKey: YFWQFKUQVJNPKP-UHFFFAOYSA-N
Summenformel: C10H18INO2
Durchschnittliche Molmasse: 311,16 g/mol
Monoisotopische Masse: 311,03822682

Namen und Bezeichner

Bevorzugter Name: Tert-butyl 4-iodopiperidine-1-carboxylate
IUPAC: tert-butyl 4-iodopiperidine-1-carboxylate
Englischer Name: N-Boc-4-iodopiperidine
Summenformel: C10H18INO2
Molmasse: 311.16

Namen und Synonyme

Tert-butyl 4-iodopiperidine-1-carboxylateRefChem:894080690-647-0301673-14-3N-Boc-4-iodopiperidineN-Boc-4-iodo-piperidine1-Boc-4-IodopiperidineMFCD041150411-(tert-Butoxycarbonyl)-4-iodopiperidine4-iodo-N-Boc-piperidine1-tert-Butoxycarbonyl-4-iodopiperidine4-Iodopiperidine-1-carboxylic acid tert-butyl ester

Weitere Namen anzeigen

N-Boc-iodopiperidine-Boc-4-iodopiperidine1-Boc-4-iodopiperidine,95%1-Boc-4-Iodo-Piperidine,97%4-Iodopiperidine, N-BOC protected4-Iodopiperidine, N-BOC protected 97%ert-butyl4-iodopiperidine-1-carboxylate

SCHEMBL734804-Iodo-piperidine-1-carboxylic acid tert-butyl esterAKOS005073125N-tert-butoxycarbonyl-4-iodo-piperidinetert-butyl4-iodopiperidine-1-carboxylateSY018495tert-Butyl 4-iodo-1-piperidinecarboxylate4-Iodo-piperidine-1-carboxylic acid, tert-butyl ester

Datenbank-Bezeichner

CAS: 301673-14-3
PubChem CID: 10892302
DTXSID: DTXSID90447440
EC Number: 690-647-0
Nikkaji: J2.706.094C

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,6
Polarare Oberfläche (TPSA): 29,5 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 2
Schwere Atome: 14
Formalladung: 0
Komplexität: 205

Physikochemische Eigenschaften

Schmelzpunkt: 35 · 35-38°
Siedepunkt: 318.8 · 318.8±35.0 °C(Predicted)
Dichte: 1.5 · 1.50±0.1 g/cm3(Predicted)
storage temp.: 2 · Keep in dark place,Sealed in dry,2-8°C
pka: -2.54 · -2.54±0.40(Predicted)
Aggregatzustand: Crystalline Powder or Low Melting Solid
Farbe: White to pale brown
Wasserlöslichkeit: Slightly soluble in water. Soluble in methanol.
InChI: InChI=1S/C10H18INO2/c1-10(2,3)14-9(13)12-6-4-8(11)5-7-12/h8H,4-7H2,1-3H3
InChIKey: YFWQFKUQVJNPKP-UHFFFAOYSA-N
SMILES: N1(C(OC(C)(C)C)=O)CCC(I)CC1
CAS Datenbank: 301673 · 301673-14-3

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (30%): Harmful if swallowed [Warning Acute toxicity, oral]

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

Aggregated GHS information provided per 10 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (30%)

Sicherheitsdaten

wgk: WGK 3
hs_code: 29389090
risk_code: 22-36/37/38
hazard_code: Xn
safety_code: 22-26-36/37/39
hazard_class: IRRITANT
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Acute Tox. 4 Oral

Chemie und Industrie

Anwendungen

VerwendenUsed in the coupling reaction in Iron-and Cobalt-Catalyzed Arylation of Azetidines, Pyrrolidines, and Piperidines with Grignard Reagents.