(5R)-2,2-ジオキシド-5-メチル-1,2,3-オキサチアゾリジン, N-BOC保護

1,2,3-Oxathiazolidine-3-carboxylic acid, 5-methyl-, 1,1-dimethylethyl ester, 2,2-dioxide, (5R)-

HCID 86612930

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 863453-61-6
標準SMILES: C[C@@H]1CN(C(=O)OC(C)(C)C)S(=O)(=O)O1
InChIKey: ZGFOJWQAHCHOLG-ZCFIWIBFSA-N
分子式: C8H15NO5S
平均分子量: 237.28 g/mol
単同位体質量: 237.06709375

名称と識別子

優先名称: 1,2,3-Oxathiazolidine-3-carboxylic acid, 5-methyl-, 1,1-dimethylethyl ester, 2,2-dioxide, (5R)-
IUPAC: tert-butyl (5R)-5-methyl-2,2-dioxooxathiazolidine-3-carboxylate
現地名: (5R)-2,2-ジオキシド-5-メチル-1,2,3-オキサチアゾリジン, N-BOC保護
英語名: (r)-tert-butyl 5-methyl-1,2,3-oxathiazolidine-3-carboxylate 2,2-dioxide
分子式: C8H15NO5S
分子量: 237.27

名称と別名

863453-61-6(r)-tert-butyl 5-methyl-1,2,3-oxathiazolidine-3-carboxylate 2,2-dioxideDTXSID3011173021,2,3-Oxathiazolidine-3-carboxylic acid, 5-methyl-, 1,1-dimethylethyl ester, 2,2-dioxide, (5R)-RefChem:410676DTXCID801548873855-225-4MFCD27999446(5R)-2,2-Dioxido-5-methyl-1,2,3-oxathiazolidine, N-boc protected1,2,3-Oxathiazolidine-3-carboxylic acid, 5-methyl-, 1,1-dimethylethylester, 2,2-dioxide, (5R)-tert-butyl (5R)-5-methyl-2,2-dioxooxathiazolidine-3-carboxylatetert-butyl (R)-5-methyl-1,2,3-oxathiazolidine-3-carboxylate 2,2-dioxide

名称をさらに表示

(5R)-2,2-ジオキシド-5-メチル-1,2,3-オキサチアゾリジン, N-BOC保護Repotrectinib intermediate(R)-3-Boc-5-methyl-1,2,3-oxathiazolidineTERT-BUTYL(5R)-5-METHYL-2,2-DIOXO-OXATHIAZOLIDINE-3-CARBOXYLATEtert-butyl (5R)-5-methyl-2,2-dioxo-1,2λ6,3-oxathiazolidine-3-carboxylate5-Methyl-1,2,3-oxathiazolidine-3-carboxylic acid 1,1-dimethylethyl ester 2,2-dioxide (5R)- (9CI aci)

tert-Butyl (5R)-5-methyl-2,2-dioxo-oxathiazolidine-3-carboxylateSCHEMBL2980172(R)-3-Boc-5-methyl-1,2,3-oxathiazolidine 2,2-dioxideZGFOJWQAHCHOLG-ZCFIWIBFSA-NAKOS025289819AS-52160SY099659DB-389055

データベース識別子

CAS: 863453-61-6
PubChem CID: 86612930
DTXSID: DTXSID301117302
EC Number: 855-225-4

物性

構造計算による物性

XLogP: 0.9
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: 15
形式電荷: 0
複雑度: 350

物理化学的性質

融点: 117 · 117-118 °C
沸点: 293.5 · 293.5±23.0 °C(Predicted)
比重(密度): 1.285 · 1.285±0.06 g/cm3(Predicted)
貯蔵温度: 2 · 2-8°C
酸解離定数(Pka): -13.55 · -13.55±0.40(Predicted)
InChI: InChI=1S/C8H15NO5S/c1-6-5-9(15(11,12)14-6)7(10)13-8(2,3)4/h6H,5H2,1-4H3/t6-/m1/s1
InChIKey: ZGFOJWQAHCHOLG-ZCFIWIBFSA-N
SMILES: O1[C@H](C)CN(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]；H315 (50%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (50%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (50%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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.；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%)；Skin Irrit. 2 (50%)；Eye Irrit. 2A (50%)；STOT SE 3 (50%)

安全データ

hs_code: 2934100090

化学と産業

応用分野

使用Used as a pharmaceutical intermediate.

サプライヤー70 社

上海康恩博医药科技有限公司17510465506 · [email protected]

韶远科技(上海)有限公司021-50795510 4000665055 · [email protected]

上海凌富药物研究有限公司+86(21)5895 0110 19945755304 · [email protected]

南京优氟医药科技有限公司025-86755008 17751752005 · [email protected]

宁波振岳医药科技有限公司19817745290 · [email protected]

化合物ノート

読み込み中…