4-(4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)benzyl)thiomorpholine 1,1-dioxide

HCID 59392782

기본 정보

CAS: 1092563-25-1
표준 SMILES: CC1(C)OB(c2ccc(CN3CCS(=O)(=O)CC3)cc2)OC1(C)C
InChIKey: PZWLWAYUUJLSJL-UHFFFAOYSA-N
분자식: C17H26BNO4S
평균 분자량: 351.3 g/mol
단동위원소 질량: 351.16755971

개요

4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzyl]thiomorpholine 1,1-dioxide is a member of the class of thiomorpholines that is benzene substituted by (1,1-dioxidothiomorpholin-4-yl)methyl and 4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl groups at positions 1 and 4, respectively. It is a member of benzenes, a sulfone, a member of thiomorpholines and a boronate ester.

이름 및 식별자

우선 이름: 4-(4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)benzyl)thiomorpholine 1,1-dioxide
IUPAC: 4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-1,4-thiazinane 1,1-dioxide
영어명: 4-[4-(4,4,5,5-tetramethyl[1,3,2]dioxaborolan-2-yl)benzyl]thiomorpholine 1,1-dioxide
분자식: C17H26BNO4S
분자량: 351.27

이름 및 동의어

4-[4-(4,4,5,5-tetramethyl[1,3,2]dioxaborolan-2-yl)benzyl]thiomorpholine 1,1-dioxide4-(4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)benzyl)thiomorpholine 1,1-dioxide4-(4-(4,4,5,5-Tetramethyl(1,3,2)dioxaborolan-2-yl)benzyl)thiomorpholine 1,1-dioxide4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzyl]thiomorpholine 1,1-dioxideRefChem:513580892-588-81092563-25-1MFCD220564734-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-1,4-thiazinane 1,1-dioxide4-[(1,1-Dioxidothiomorpholino)methyl]phenylboronic Acid Pinacol Ester(4-((1,1-DIOXIDOTHIOMORPHOLINO)METHYL)PHENYL)BORONIC ACID PINACOL ESTER4-{[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl}-1lambda6-thiomorpholine-1,1-dione

이름 더 보기

4-[4-(4,4,5,5-Tetramethyl[1,3,2]dioxaborolan-2-yl)benzyl]thi...174-((1,1-dioxothiomorphine)Methylbenzeneboronic acid pinacol ester4-(4-(4,4,5,5-tetramethy1-1,3,2-dioxaborolan-2- yl)benzyl)thiomorpholine 1,1-dioxide4-[4-(4,4,5,5-Tetramethyl[1,3,2]dioxaborolane-2-base)benzyl]Thiomorpholine 1,1-dioxide4-[4-(4,4,5,5-tetramethyl[1,3,2]dioxaborolan-2-yl)benzyl]thiomorpholine 1,1-dioxide - [T16509]

4-{[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl}thiomorpholine-1,1-dioneThiomorpholine, 4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-, 1,1-dioxideFilgotinib Impurity 2SCHEMBL217370WLZ5162CHEBI:231897PZWLWAYUUJLSJL-UHFFFAOYSA-NDTXSID201129663

데이터베이스 식별자

CAS: 1092563-25-1
PubChem CID: 59392782
DTXSID: DTXSID201129663
ChEBI: CHEBI:231897
EC Number: 892-588-8

물성

구조 계산 물성

극성 표면적: 64.2 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 5
회전 가능 결합 수: 3
무거운 원자 수: 24
형식 전하: 0
복잡도: 519

물리화학적 성질

끓는 점: 509 · 509.0±50.0 °C(Predicted)
밀도: 1.19 · 1.19±0.1 g/cm3(Predicted)
저장 조건: 0 · Store at 0-8 °C
산도 계수 (pKa): 5.04 · 5.04±0.20(Predicted)

안전 및 규제

안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.

GHS 분류

GHS Classification · 5건

This chemical does not meet GHS hazard criteria for 50% (1 of 2) of reports.

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, P317, 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.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (50%)

안전 데이터

신호 어: Warning
유해·위험 문구: 암호 유해·위험 문구 위험 등급 범주 신호 어 그림 문자 P- 코드 H302

화학 및 산업

상·하류 제품 정보

하류 제품

Filgotinib [1,2,4]Triazolo[1,5-a]pyridin-2-amine, 5-[4-[(1,1-dioxido-4-thiomorpholinyl)methyl]phenyl]-

공급사71 곳

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

陕西缔都新材料有限公司81124267 17392282731 · [email protected]

Hebei Zhuanglai Chemical Trading Co Ltd+86-16264648883 · [email protected]

上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]

Nanjing Fred Technology Co., Ltd+86-25-84696168 +86-15380713688 · [email protected]

화합물 노트

불러오는 중…

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 1092563-25-1
표준 SMILES: CC1(C)OB(c2ccc(CN3CCS(=O)(=O)CC3)cc2)OC1(C)C
InChIKey: PZWLWAYUUJLSJL-UHFFFAOYSA-N
분자식: C17H26BNO4S
평균 분자량: 351.3 g/mol
단동위원소 질량: 351.16755971

개요