3-(2-클로로피리미딘-4-일)-1-메틸인돌

3-(2-chloropyrimidin-4-yl)-1-methyl-1H-indole

HCID 59743595

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 1032452-86-0
표준 SMILES: Cn1cc(-c2ccnc(Cl)n2)c2ccccc21
InChIKey: IIBWXYHPBMUNJP-UHFFFAOYSA-N
분자식: C13H10ClN3
평균 분자량: 243.69 g/mol
단동위원소 질량: 243.056325

이름 및 식별자

우선 이름: 3-(2-chloropyrimidin-4-yl)-1-methyl-1H-indole
IUPAC: 3-(2-chloropyrimidin-4-yl)-1-methylindole
현지명: 3-(2-클로로피리미딘-4-일)-1-메틸인돌
영어명: 3-(2-chloropyriMidin-4-yl)-1-Methylindole
분자식: C13H10ClN3
분자량: 243.69

이름 및 동의어

1032452-86-03-(2-chloropyrimidin-4-yl)-1-methyl-1H-indoleRefChem:490949806-155-83-(2-chloropyrimidin-4-yl)-1-methylindoleMFCD263978613-(2-Chloro-4-pyrimidyl)-1-methylindole3-(2-chloropyrimidin-4-yl)-1-methyl-indoleorb3144392SCHEMBL5096322SCHEMBL29419125IIBWXYHPBMUNJP-UHFFFAOYSA-N

이름 더 보기

3-(2-클로로피리미딘-4-일)-1-메틸인돌3-(2-Chloro-4-pyrimidinyl)-1-methyl-1H-indoleEOS-61220elagolix intermediate 11-(2-Chloropyrimidin-4-yl)-1-Methylindole3- (2-chloro-4-pyridine) -1-methyl indole1H-Indole, 3-(2-chloro-4-pyrimidinyl)-1-methyl-3-(2-Chloro-4-pyrimidinyl)-1-methyl-1H-indole ，98%

CS-B0929TYD-03733AKOS027250595SB15000AC-30107DS-11451SY040537DB-330624

데이터베이스 식별자

CAS: 1032452-86-0
PubChem CID: 59743595
EC Number: 806-155-8

물성

구조 계산 물성

XLogP: 2.9
극성 표면적: 30.7 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 2
회전 가능 결합 수: 1
무거운 원자 수: 17
형식 전하: 0
복잡도: 273

물리화학적 성질

녹는점: 201 °C · 201 °C (decomp)(Solvent: Acetonitrile; Water)
끓는 점: 486.3 · 486.3±28.0 °C(Predicted)
밀도: 1.31 · 1.31±0.1 g/cm3(Predicted)
저장 조건: 2 · under inert gas (nitrogen or Argon) at 2-8°C
산도 계수 (pKa): -0.89 · -0.89±0.31(Predicted)
InChI: InChI=1S/C13H10ClN3/c1-17-8-10(9-4-2-3-5-12(9)17)11-6-7-15-13(14)16-11/h2-8H,1H3
InChIKey: IIBWXYHPBMUNJP-UHFFFAOYSA-N
SMILES: N1(C)C2=C(C=CC=C2)C(C2C=CN=C(Cl)N=2)=C1

안전 및 규제

GHS 분류

GHS Classification · 5건

Warning

H302 (97.5%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (97.5%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (97.5%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.5%): 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 40 reports by companies from 3 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 (97.5%)；Skin Irrit. 2 (97.5%)；Eye Irrit. 2 (97.5%)；STOT SE 3 (97.5%)

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

응용 분야 · 2건

개요3-(2-Chloropyrimidin-4-yl)-1-methylindole is a key intermediate in the synthesis of Osimertinib Mesylate. Osimertinib Mesylate (Trade Name: Tagrisso) is a targeted anticancer drug developed by AstraZeneca. It received marketing approval from the U.S. Food and Drug Administration (FDA) on November 13, 2015, and from the European Medicines Agency (EMA) on February 2, 2016, respectively. Later, it was also approved for marketing by the Pharmaceuticals and Medical Devices Agency (PMDA) of Japan on March 28, 2016. This medication is indicated for the treatment of non-small cell lung cancer (NSCLC) positive for the EGFR-T790M mutation.

용도3-(2-chloropyriMidin-4-yl)-1-Methylindole is an ositinib intermediate that can be used to synthesise targeted therapeutics.