tert-butyl N-(prop-2-yn-1-yl)carbamate

HCID 11073648CAS 92136-39-5

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Grundinformationen

Standard-SMILES: C#CCNC(=O)OC(C)(C)C
InChIKey: DSPYCWLYGXGJNJ-UHFFFAOYSA-N
Summenformel: C8H13NO2
Durchschnittliche Molmasse: 155,19 g/mol
Monoisotopische Masse: 155,09462866

Namen und Bezeichner

Bevorzugter Name: tert-butyl N-(prop-2-yn-1-yl)carbamate
IUPAC: tert-butyl N-prop-2-ynylcarbamate
Englischer Name: N-Boc-propargylamine
Summenformel: C8H13NO2
Molmasse: 155.19

Namen und Synonyme

tert-butyl N-(prop-2-yn-1-yl)carbamateRefChem:896388629-157-9n-boc-propargylamine92136-39-5tert-butyl prop-2-yn-1-ylcarbamaten-(tert-butoxycarbonyl)propargylamineTert-butyl N-prop-2-ynylcarbamateN-Boc-prop-2-ynylamineBoc-propargylaminen-boc-propargyl amineMFCD07367245

Weitere Namen anzeigen

Boc-propyneN-Boc-propargN-Boc-propargyLN-boc-aminopropyne

TERT-BUTYL PROP-2-YNYLCARBAMATEn-boc propargyl amineN-(Boc)-propargylamineCARBAMIC ACID, 2-PROPYNYL-, 1,1-DIMETHYLETHYL ESTERtert-butyl 2-propynylcarbamateprop-2-ynyl-carbamic acid tert-butyl estert-Butyl N-(2-propynyl)carbamateSS-3353

Datenbank-Bezeichner

CAS: 92136-39-5
PubChem CID: 11073648
DTXSID: DTXSID10454171
EC Number: 629-157-9
Nikkaji: J443.533H

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1
Polarare Oberfläche (TPSA): 38,3 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 3
Schwere Atome: 11
Formalladung: 0
Komplexität: 182

Physikochemische Eigenschaften

Schmelzpunkt: 40 · 40-44 °C
Siedepunkt: 170 °C/14mmHg · 170°C/14mmHg(lit.)
Dichte: 0.99 · 0.990±0.06 g/cm3(Predicted)
Flammpunkt: 93 ° · 93°(199°F)
storage temp.: 2 · 2-8°C
Löslichkeit: Soluble in chloroform.
pka: 11.24 · 11.24±0.46(Predicted)
Aggregatzustand: Solid
Farbe: Pale Yellow to Dark Yellow
InChI: InChI=1S/C8H13NO2/c1-5-6-9-7(10)11-8(2,3)4/h1H,6H2,2-4H3,(H,9,10)
InChIKey: DSPYCWLYGXGJNJ-UHFFFAOYSA-N
SMILES: C(OC(C)(C)C)(=O)NCC#C

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (95.8%): 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, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 48 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (95.8%)

Sicherheitsdaten

wgk: 3
ridadr: UN3259
hs_code: 2924297099
risk_code: 22-36/37/38-52/53
hazard_code: Xn
safety_code: 26-36/37-61
hazard_class: 8
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen

VerwendenN-Boc-propargylamine is used in the preparation of triazolobenzylidene-thiazolopyrimidines which act as CDC25 phosphatase inhibitors. Also used in the synthesis of β-glucan polysaccharide analogs.