Carbamic acid, N-((1R)-2-hydroxy-1-phenylethyl)-, 1,1-dimethylethyl ester

HCID 7016461

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Grundinformationen

CAS: 102089-74-7
Standard-SMILES: CC(C)(C)OC(=O)N[C@@H](CO)c1ccccc1
InChIKey: IBDIOGYTZBKRGI-NSHDSACASA-N
Summenformel: C13H19NO3
Durchschnittliche Molmasse: 237,29 g/mol
Monoisotopische Masse: 237,13649347

Namen und Bezeichner

Bevorzugter Name: Carbamic acid, N-((1R)-2-hydroxy-1-phenylethyl)-, 1,1-dimethylethyl ester
IUPAC: tert-butyl N-[(1R)-2-hydroxy-1-phenylethyl]carbamate
Englischer Name: (R)-N-(tert-Butoxycarbonyl)-2-phenylglycinol
Summenformel: C13H19NO3
Molmasse: 237.29

Namen und Synonyme

Carbamic acid, N-[(1R)-2-hydroxy-1-phenylethyl]-, 1,1-dimethylethyl esterCarbamic acid, N-((1R)-2-hydroxy-1-phenylethyl)-, 1,1-dimethylethyl ester1,1-Dimethylethyl N-((1R)-2-hydroxy-1-phenylethyl)carbamate1,1-Dimethylethyl N-[(1R)-2-hydroxy-1-phenylethyl]carbamateRefChem:573959600-273-1102089-74-7BOC-D-Phenylglycinol(R)-N-(tert-Butoxycarbonyl)-2-phenylglycinoltert-butyl N-[(1R)-2-hydroxy-1-phenylethyl]carbamate(R)-tert-butyl (2-hydroxy-1-phenylethyl)carbamateMFCD00274205

Weitere Namen anzeigen

(R)-N-(tert-butoxycarbonyl)phenylglycinol(R)-tert-butyl 2-hydroxy-1-phenylethylcarbaMate(2-Hydroxy-1-phenyl-ethyl)-carbamic acid tert-butyl esterBOC-D-PHG-OLBoc-D-phenylglycolElagolix Impurity 10Boc-R-PhenylglycinolN-Boc-R-penylglycinolN-BOC-2-Phenylglycinol

(-)-N-Boc-D-alpha-phenylglycinoltert-butyl [(1R)-2-hydroxy-1-phenylethyl]carbamaten-boc-d-phenylglycinol(R)-2-(Boc-amino)-2-phenylethanolN-Boc-(R)-phenylglycinolG846LR8HDCN-Boc-alpha-D-phenylglycinolCarbamic acid, [(1R)-2-hydroxy-1-phenylethyl]-, 1,1-dimethylethyl ester

Datenbank-Bezeichner

CAS: 102089-74-7
PubChem CID: 7016461
DTXSID: DTXSID00426847
UNII: G846LR8HDC
EC Number: 600-273-1
Nikkaji: J756.440F

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,8
Polarare Oberfläche (TPSA): 58,6 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 5
Schwere Atome: 17
Formalladung: 0
Komplexität: 242

Physikochemische Eigenschaften

Schmelzpunkt: 137 · 137-139 °C(lit.)
Siedepunkt: 382.4 · 382.4±35.0 °C(Predicted)
Dichte: 1.101 · 1.101±0.06 g/cm3(Predicted)
Dampfdruck: 0 · 0-70Pa at 20-50℃
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: DMSO (Slightly), Methanol (Slightly)
pka: 11.55 · 11.55±0.46(Predicted)
Aggregatzustand: Solid
Farbe: White to Off-White
BRN: 4688248 · 4688248
Major Application: peptide synthesis
InChI: InChI=1S/C13H19NO3/c1-13(2,3)17-12(16)14-11(9-15)10-7-5-4-6-8-10/h4-8,11,15H,9H2,1-3H3,(H,14,16)/t11-/m0/s1
InChIKey: IBDIOGYTZBKRGI-NSHDSACASA-N
SMILES: C(OC(C)(C)C)(=O)N[C@H](C1=CC=CC=C1)CO
LogP: 1.59 · 1.59
CAS Datenbank: 102089 · 102089-74-7(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 6 Einträge

This chemical does not meet GHS hazard criteria for 66.7% (2 of 3) of all reports.

Warning

H332 (33.3%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H373 (33.3%): May causes damage to organs through prolonged or repeated exposure [Warning Specific target organ toxicity, repeated exposure]；H412 (33.3%): Harmful to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]

P260, P261, P271, P273, P304+P340, P317, P319, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 3 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Reported as not meeting GHS hazard criteria per 2 of 3 reports by companies.；There is 1 notification provided by 1 of 3 reports by companies with hazard statement code(s).；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.