N-(tert-ブトキシカルボニル)-D-2-フェニルグリシノール

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

HCID 7016461

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 102089-74-7
標準SMILES: CC(C)(C)OC(=O)N[C@@H](CO)c1ccccc1
InChIKey: IBDIOGYTZBKRGI-NSHDSACASA-N
分子式: C13H19NO3
平均分子量: 237.29 g/mol
単同位体質量: 237.13649347

名称と識別子

優先名称: Carbamic acid, N-((1R)-2-hydroxy-1-phenylethyl)-, 1,1-dimethylethyl ester
IUPAC: tert-butyl N-[(1R)-2-hydroxy-1-phenylethyl]carbamate
現地名: N-(tert-ブトキシカルボニル)-D-2-フェニルグリシノール
英語名: (R)-N-(tert-Butoxycarbonyl)-2-phenylglycinol
分子式: C13H19NO3
分子量: 237.29

名称と別名

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

名称をさらに表示

N-(tert-ブトキシカルボニル)-D-2-フェニルグリシノール(R)-(-)-2-(BOC-アミノ)-2-フェニルエタノール(R)-N-(TERT-ブチルトキシカルボニル)-2-フェニルグリシノールBOC-D-フェニルグリシノール(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

データベース識別子

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

物性

構造計算による物性

XLogP: 1.8
極性表面積: 58.6 Å²
水素結合供与体数: 2
水素結合受容体数: 3
回転可能結合数: 5
重原子数: 17
形式電荷: 0
複雑度: 242

物理化学的性質

融点: 137 · 137-139 °C(lit.)
比旋光度: -38 ° · -38°(19℃, c=1, CHCl3)
沸点: 382.4 · 382.4±35.0 °C(Predicted)
比重(密度): 1.101 · 1.101±0.06 g/cm3(Predicted)
蒸気圧: 0 · 0-70Pa at 20-50℃
貯蔵温度: Sealed in dry,Room Temperature
溶解性: DMSO（微量）、メタノール（微量）
酸解離定数(Pka): 11.55 · 11.55±0.46(Predicted)
外見: 個体
色: ホワイトからオフホワイト
BRN: 4688248 · 4688248
主な用途: ペプチド合成
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 データベース: 102089 · 102089-74-7(CAS DataBase Reference)

化学的性質

化学的特性white to light yellow crystal powde

安全と法規制

GHS分類

GHS Classification · 6 件

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.