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

HCID 86612930

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 863453-61-6
표준 SMILES: C[C@@H]1CN(C(=O)OC(C)(C)C)S(=O)(=O)O1
InChIKey: ZGFOJWQAHCHOLG-ZCFIWIBFSA-N
분자식: C8H15NO5S
평균 분자량: 237.28 g/mol
단동위원소 질량: 237.06709375

이름 및 식별자

우선 이름: 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
영어명: (r)-tert-butyl 5-methyl-1,2,3-oxathiazolidine-3-carboxylate 2,2-dioxide
분자식: C8H15NO5S
분자량: 237.27

이름 및 동의어

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

이름 더 보기

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

데이터베이스 식별자

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

물성

구조 계산 물성

XLogP: 0.9
극성 표면적: 81.3 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 5
회전 가능 결합 수: 2
무거운 원자 수: 15
형식 전하: 0
복잡도: 350

물리화학적 성질

녹는점: 117 · 117-118 °C
끓는 점: 293.5 · 293.5±23.0 °C(Predicted)
밀도: 1.285 · 1.285±0.06 g/cm3(Predicted)
저장 조건: 2 · 2-8°C
산도 계수 (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

안전 및 규제

GHS 분류

GHS Classification · 5건

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.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (100%)；Skin Irrit. 2 (50%)；Eye Irrit. 2A (50%)；STOT SE 3 (50%)

안전 데이터

HS 번호: 2934100090

화학 및 산업

응용 분야

용도Used as a pharmaceutical intermediate.

공급사70 곳

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]

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