2-{[(Tert-butoxy)carbonyl]amino}-2-[3-(trifluoromethyl)phenyl]acetic acid

HCID 22309176CAS 146621-92-3

基本情報

標準SMILES: CC(C)(C)OC(=O)NC(C(=O)O)c1cccc(C(F)(F)F)c1
InChIKey: NVMKZXKHKQKKFE-UHFFFAOYSA-N
分子式: C14H16F3NO4
平均分子量: 319.28 g/mol
単同位体質量: 319.10314265

名称と識別子

優先名称: 2-{[(Tert-butoxy)carbonyl]amino}-2-[3-(trifluoromethyl)phenyl]acetic acid
IUPAC: 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[3-(trifluoromethyl)phenyl]acetic acid
英語名: N-BOC-2-(3-TRIFLUOROMETHYL-PHENYL)-DL-GLYCINE
分子式: C14H16F3NO4
分子量: 319.28

名称と別名

2-{[(tert-butoxy)carbonyl]amino}-2-[3-(trifluoromethyl)phenyl]acetic acid2-(((tert-butoxy)carbonyl)amino)-2-(3-(trifluoromethyl)phenyl)acetic acidRefChem:447041675-730-1146621-92-3N-Boc-2-(3-trifluoromethylphenyl)-DL-glycinen-boc-2-(3-trifluoromethyl-phenyl)-dl-glycine[(tert-butoxycarbonyl)amino][3-(trifluoromethyl)phenyl]acetic acidMFCD07388839N-Boc-2-[3-(trifluoromethyl)phenyl]-DL-glycine2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[3-(trifluoromethyl)phenyl]acetic acidC14H16F3NO4

名称をさらに表示

Boc-2-(3-(TrifluoroMethyl)-phenyl)glycineBenzeneacetic acid, α-[[(1,1-dimethylethoxy)carbonyl]amino]-3-(trifluoromethyl)-2-[[(2-methylpropan-2-yl)oxy-oxomethyl]amino]-2-[3-(trifluoromethyl)phenyl]acetic acid

Benzeneacetic acid, alpha-[[(1,1-dimethylethoxy)carbonyl]amino]-3-(trifluoromethyl)-2-(tert-butoxycarbonylamino)-2-(3-(trifluoromethyl)phenyl)acetic acid2-((tert-Butoxycarbonyl)amino)-2-(3-(trifluoromethyl)phenyl)aceticacid2-(tert-butoxycarbonylamino)-2-[3-(trifluoromethyl)phenyl]acetic acid2-((tert-Butoxycarbonyl)amino)-2-(3-(trifluoromethyl)phenyl)acetic acidSCHEMBL381877SCHEMBL30117107tert-Butoxycarbonylamino-(3-trif

データベース識別子

CAS: 146621-92-3
PubChem CID: 22309176
DTXSID: DTXSID00624568
EC Number: 675-730-1

物性

構造計算による物性

XLogP: 3.1
極性表面積: 75.6 Å²
水素結合供与体数: 2
水素結合受容体数: 7
回転可能結合数: 5
重原子数: 22
形式電荷: 0
複雑度: 417

物理化学的性質

沸点: 398.5 · 398.5±42.0 °C(Predicted)
比重(密度): 1.297 · 1.297±0.06 g/cm3(Predicted)
貯蔵温度: 2 · 2-8°C
酸解離定数(Pka): 3.36 · 3.36±0.10(Predicted)

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (50%): 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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 4 (50%)

安全データ

危険有害性情報: コード危険有害性情報危険有害性クラス区分注意喚起語シンボル P コード H315

化学と産業

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