tert-butyl N-(2-(4-hydroxyphenyl)ethyl)carbamate

HCID 11831452

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Grundinformationen

CAS: 64318-28-1
Standard-SMILES: CC(C)(C)OC(=O)NCCc1ccc(O)cc1
InChIKey: ILNOTKMMDBWGOK-UHFFFAOYSA-N
Summenformel: C13H19NO3
Durchschnittliche Molmasse: 237,29 g/mol
Monoisotopische Masse: 237,13649347

Namen und Bezeichner

Bevorzugter Name: tert-butyl N-(2-(4-hydroxyphenyl)ethyl)carbamate
IUPAC: tert-butyl N-[2-(4-hydroxyphenyl)ethyl]carbamate
Englischer Name: N-Boc-tyramine
Summenformel: C13H19NO3
Molmasse: 237.29

Namen und Synonyme

Tert-butyl N-[2-(4-hydroxyphenyl)ethyl]carbamatetert-butyl N-(2-(4-hydroxyphenyl)ethyl)carbamateRefChem:895528627-786-364318-28-1N-Boc-tyramineBoc-Tyraminetert-butyl 4-hydroxyphenethylcarbamateN-(tert-Butoxycarbonyl)tyramineN-Boc-2-(4-Hydroxyphenyl)ethylamineN-tert-Butoxycarbonyl TyramineMFCD05864730

Weitere Namen anzeigen

Zinc02563753N-Boc-4-hydroxyphenethylamineN-(tert-Butoxycarbonyl)tyramine >N-Boc-2-(4-hydroxyphenyl)ethylamine4-[2-(N-tert-ButoxycarbonylaMino)ethyl]phenol

[2-(4-Hydroxyphenyl)ethyl]carbamic acid tert-butyl estertert-Butyl [2-(4-hydroxyphenyl)ethyl]carbamatet-Butyl [2-(4-hydroxyphenyl)ethyl]carbamateCarbamic acid, N-[2-(4-hydroxyphenyl)ethyl]-, 1,1-dimethylethyl esterN-Boc tyramineBoc-Tyramine; N-[2-(4-Hydroxyphenyl)ethyl]carbamic Acid 1,1-Dimethylethyl Ester; 2-(4-Hydroxyphenyl)ethylcarbamic Acid tert-Butyl Ester; 4-[2-(N-tert-Butoxycarbonylamino)ethyl]phenol;N-Boc-tyramine, 97%N-t-butoxycarbonyltyramine

Datenbank-Bezeichner

CAS: 64318-28-1
PubChem CID: 11831452
DTXSID: DTXSID60474147
EC Number: 627-786-3
Nikkaji: J1.157.723G

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,5
Polarare Oberfläche (TPSA): 58,6 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 5
Schwere Atome: 17
Formalladung: 0
Komplexität: 240

Physikochemische Eigenschaften

Schmelzpunkt: 71 · 71-75 °C
Siedepunkt: 395.7 · 395.7±25.0 °C(Predicted)
Dichte: 1.1 · 1.100±0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
Löslichkeit: Chloroform (Slightly), Methanol (Slightly)
Aggregatzustand: Solid
pka: 10.01 · 10.01±0.15(Predicted)
Farbe: Off-White to Pale Beige
InChI: InChI=1S/C13H19NO3/c1-13(2,3)17-12(16)14-9-8-10-4-6-11(15)7-5-10/h4-7,15H,8-9H2,1-3H3,(H,14,16)
InChIKey: ILNOTKMMDBWGOK-UHFFFAOYSA-N
SMILES: C(OC(C)(C)C)(=O)NCCC1=CC=C(O)C=C1

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

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

Aggregated GHS information provided per 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.