CAS 459817-82-4 3-Boc-1,2,3-oxathiazolidine 2,2-dioxide (HCID 23584020)

基本情報

CAS: 459817-82-4
標準SMILES: CC(C)(C)OC(=O)N1CCOS1(=O)=O
InChIKey: ALJRPIAYJALVFG-UHFFFAOYSA-N
分子式: C7H13NO5S
平均分子量: 223.25 g/mol
単同位体質量: 223.05144369

名称と識別子

優先名称: 3-Boc-1,2,3-oxathiazolidine 2,2-dioxide
IUPAC: tert-butyl 2,2-dioxooxathiazolidine-3-carboxylate
現地名: 1,2,3-オキサチアゾリジン-3-カルボン酸TERT-ブチル2,2-ジオキシド
英語名: tert-Butyl 1,2,3-oxathiazolidine-3-carboxylate 2,2-dioxide
分子式: C7H13NO5S
分子量: 223.25

名称と別名

3-Boc-1,2,3-oxathiazolidine 2,2-dioxideRefChem:498080689-421-4459817-82-4tert-butyl 1,2,3-oxathiazolidine-3-carboxylate 2,2-dioxidetert-butyl 2,2-dioxooxathiazolidine-3-carboxylateMFCD205271962,2-dioxo-[1,2,3]oxathiazolidine-3-carboxylic acid tert-butyl esterC7H13NO5S1,2,3-Oxathiazolidine-3-carboxylic acid, 1,1-dimethylethyl ester, 2,2-dioxide2,2-Dioxido-1,2,3-oxathiazolidine, N-BOC protectedSCHEMBL829003

名称をさらに表示

1,2,3-オキサチアゾリジン-3-カルボン酸TERT-ブチル2,2-ジオキシド3-BOC-1,2,3-オキサチアゾリジン 2,2-ジオキシドidine-3-carboxyL2,2-Dioxo-[1,2,3]oxathiazoL3-Boc-1,2,3-oxathiazolidine 2,2-dioxide 95%2,2-Dioxido-1,2,3-oxathiazolidine,N-BOCprotectedtert-butyl 2,2-dioxo-1,2λ,3-oxathiazolidine-3-carboxylate

DTXSID30635066ALJRPIAYJALVFG-UHFFFAOYSA-NJTA81782AKOS025291328SB21083AS-51493SY042218DB-128239

物性

構造計算による物性

XLogP: 0.5
極性表面積: 81.3 Å²
水素結合供与体数: 0
水素結合受容体数: 5
回転可能結合数: 2
重原子数: 14
形式電荷: 0
複雑度: 323

物理化学的性質

融点: 123 · 123-128°C
沸点: 285.3 · 285.3±23.0 °C(Predicted)
比重(密度): 1.356 · 1.356±0.06 g/cm3(Predicted)
貯蔵温度: 2 · 2-8°C
外見: crystalline powder
酸解離定数(Pka): -13.59 · -13.59±0.20(Predicted)
色: White
InChI: InChI=1S/C7H13NO5S/c1-7(2,3)13-6(9)8-4-5-12-14(8,10)11/h4-5H2,1-3H3
InChIKey: ALJRPIAYJALVFG-UHFFFAOYSA-N
SMILES: O1CCN(C(OC(C)(C)C)=O)S1(=O)=O

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H400 (100%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]

P264, P270, P273, P301+P317, P330, P391, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 42 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；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.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 4 (100%)；Aquatic Acute 1 (100%)

安全データ

wgk: 3
ridadr: UN 3077 9 / PGIII
hs_code: 2934999090
risk_code: 22-50/53
hazard_code: Xn,N
safety_code: 60-61
Hazard Classifications: Acute Tox. 4 OralAquatic Acute 1
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野

使用tert-Butyl 1,2,3-oxathiazolidine-3-carboxylate 2,2-dioxide is an organic raw material used in the synthesis of tert-Butyl 3,4-dihydroquinoxaline-1(2H)-carboxylate.