5-플루오로-1-토실-7-아자인돌-3-보론산피나콜에스테르

5-fluoro-1-((4-methylphenyl)sulfonyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo(2,3-b)pyridine

HCID 67285690CAS 1259279-57-6

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: Cc1ccc(S(=O)(=O)n2cc(B3OC(C)(C)C(C)(C)O3)c3cc(F)cnc32)cc1
InChIKey: NBTQILYOTKPKRZ-UHFFFAOYSA-N
분자식: C20H22BFN2O4S
평균 분자량: 416.3 g/mol
단동위원소 질량: 416.1377368

이름 및 식별자

우선 이름: 5-fluoro-1-((4-methylphenyl)sulfonyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo(2,3-b)pyridine
IUPAC: 5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine
현지명: 5-플루오로-1-토실-7-아자인돌-3-보론산피나콜에스테르
영어명: 5-Fluoro-1-tosyl-7-azaindole-3-boronic acid pinacol ester
분자식: C20H22BFN2O4S
분자량: 416.27

이름 및 동의어

1259279-57-65-fluoro-1-((4-methylphenyl)sulfonyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo(2,3-b)pyridine5-fluoro-1-[(4-methylphenyl)sulfonyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridineRefChem:535656812-520-25-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tosyl-1H-pyrrolo[2,3-b]pyridine5-Fluoro-1-tosyl-7-azaindole-3-boronic acid pinacol esterMFCD209230995-fluoro-1-(p-tolylsulfonyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridineC20H22BFN2O4S1H-Pyrrolo[2,3-b]pyridine, 5-fluoro-1-[(4-methylphenyl)sulfonyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-fluoro-1-(4-methylphenyl)sulfonyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine

이름 더 보기

5-플루오로-1-토실-7-아자인돌-3-보론산피나콜에스테르EOS-603535-Fluoro-1-[(4-methylphenyl)sulfonyl]-7-azaindole-3-boronic acid pinacol ester

SB16062P12866FT-0753420A856147SCHEMBL2126011DTXSID801377470AS-77935DA-37368

데이터베이스 식별자

CAS: 1259279-57-6
PubChem CID: 67285690
DTXSID: DTXSID801377470
EC Number: 812-520-2

물성

구조 계산 물성

극성 표면적: 78.8 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 6
회전 가능 결합 수: 3
무거운 원자 수: 29
형식 전하: 0
복잡도: 704

물리화학적 성질

끓는 점: 574.5 · 574.5±60.0 °C(Predicted)
밀도: 1.28 · 1.28±0.1 g/cm3(Predicted)
증기압: 0 · 0-0Pa at 20-25℃
저장 조건: 2 · 2-8°C, sealed storage, away from moisture
물리적 상태: Solid:particulate/powder
산도 계수 (pKa): -1.05 · -1.05±0.30(Predicted)
LogP: 5.5 at · 5.5 at pH7

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H341 (100%): Suspected of causing genetic defects [Warning Germ cell mutagenicity]

P203, P280, P318, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

유해성 정보

Regulatory InformationStatus: Cease Manufacture Update: 18-10-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/30052

Hazard Classes and CategoriesMuta. 2 (100%)

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

상류 원료

1H-Pyrrolo[2,3-b]pyridine, 5-fluoro-1-[(4-methylphenyl)sulfonyl]-3-bromo-5-fluoro-1-tosyl-1H-pyrrolo[2,3-b]pyridine Bis(pinacolato)diboron

공급사30 곳

毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]

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

广州市瑞泰化工有限公司18344585702

Aladdin Scientific[email protected]

河南阿尔法化工有限公司0371-55013243 15324716602 · [email protected]

연결된 노트

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