CAS 150727-06-3 4-Tert-butyl-n-(6-chloro-5-(2-methoxyphenoxy)-2,2'-bipyrimidin-4-yl)benzenesulfonamide (HCID 11135160)

기본 정보

CAS: 150727-06-3
표준 SMILES: COc1ccccc1Oc1c(Cl)nc(-c2ncccn2)nc1NS(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIKey: XKISWHVJIZSPSC-UHFFFAOYSA-N
분자식: C25H24ClN5O4S
평균 분자량: 526 g/mol
단동위원소 질량: 525.12375293

이름 및 식별자

우선 이름: 4-Tert-butyl-n-(6-chloro-5-(2-methoxyphenoxy)-2,2'-bipyrimidin-4-yl)benzenesulfonamide
IUPAC: 4-tert-butyl-N-[6-chloro-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]benzenesulfonamide
영어명: 4-tert-Butyl-N-(6-chloro-5-(2-methoxyphenoxy)-2,2'-bipyrimidin-4-yl)benzenesulfonamide
분자식: C25H24ClN5O4S
분자량: 526.01

이름 및 동의어

RefChem:526849687-550-04-Tert-butyl-n-(6-chloro-5-(2-methoxyphenoxy)-2,2'-bipyrimidin-4-yl)benzenesulfonamide150727-06-3N-[6-chloro-5-(2-methoxyphenoxy)[2,2'-bipyrimidin]-4-yl]-4-(1,1-dimethylethyl)-benzenesulfonamide6ZB6RG7BMXC25H24ClN5O4SMFCD09751194N-[6-Chloro-5-(2-methoxyphenoxy)-(2,2-bipyrimidine)4-4-yl]-(1,1-dimethylethyl)-benzenesulfonamideUNII-6ZB6RG7BMX4-tert-butyl-N-[6-chloro-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidin-4-yl]benzenesulfonamideBenzenesulfonamide, N-(6-chloro-5-(2-methoxyphenoxy)(2,2'-bipyrimidin)-4-yl)-4-(1,1-dimethylethyl)-

이름 더 보기

Bosentan USP RC ABenzenesulfonaMide(II)Bosentan EP Impurity-ABosentan Intermediate 2bosentan intermediate(II)Bosentan Related CoMpound ABosentan Related Compound 34-tert-Butyl-N-[6-chloro-5-(2-methoxyphenoxy)-2-(2

N-(6-Chloro-5-(2-methoxyphenoxy)(2,2'-bipyrimidin)-4-yl)-4-(1,1-dimethylethyl)benzenesulfonamideBosentan USP Related Compound A4-(tert-Butyl)-N-[6-chloro-5-(2-methoxyphenoxy)-(2,2'-bipyrimidin)-4-yl] benzenesulfonamideBenzenesulfonamide, N-[6-chloro-5-(2-methoxyphenoxy)[2,2'-bipyrimidin]-4-yl]-4-(1,1-dimethylethyl)-4-Tert-Butyl-N-(6-Chloro-5-(2-Methoxyphenoxy)-2,2-Bipyrimidin-4-yl)BenzenesulfonamideXKISWHVJIZSPSC-UHFFFAOYSA-NBosentn related compound A4-tert-Butyl-N-[6-chloro-5-(2-methoxyphenoxy)-2-(2-pyrimidinyl)-4-pyrimidinyl]benzeneSulfonamide

물성

구조 계산 물성

XLogP: 5.2
극성 표면적: 125 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 9
회전 가능 결합 수: 8
무거운 원자 수: 36
형식 전하: 0
복잡도: 793

물리화학적 성질

녹는점: 212 · 212-214°C
끓는 점: 676.7 · 676.7±65.0 °C(Predicted)
밀도: 1.348 · 1.348±0.06 g/cm3(Predicted)
저장 조건: 2 · Inert atmosphere,2-8°C
용해도: DMSO(약간 용해됨), 메탄올(약간 용해됨, 가열)
물리적 상태: 고체
산도 계수 (pKa): 3.67 · 3.67±0.10(Predicted)
색상: 흰색에서 연한 노란색
주요 응용: 의약품(소분자)
InChI: InChI=1S/C25H24ClN5O4S/c1-25(2,3)16-10-12-17(13-11-16)36(32,33)31-22-20(35-19-9-6-5-8-18(19)34-4)21(26)29-24(30-22)23-27-14-7-15-28-23/h5-15H,1-4H3,(H,29,30,31)
InChIKey: XKISWHVJIZSPSC-UHFFFAOYSA-N
SMILES: C1(S(NC2C(OC3=CC=CC=C3OC)=C(Cl)N=C(C3=NC=CC=N3)N=2)(=O)=O)=CC=C(C(C)(C)C)C=C1

화학적 성질

Light Pale Yellow Sold

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

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)

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

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (100%)

안전 데이터

wgk: WGK 3
HS 번호: 2935909550
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

상·하류 제품 정보

상류 원료

4-tert-Butylbenzenesulfonamide 4,6-디클로로-5-(2-메톡시페녹시)-2,2'-비피리미딘 6-chloro-5-(2-Methoxyphenoxy)-2,2'-bipyriMidin-4-ol 탄산 칼륨 다이메틸 설폭사이드

하류 제품

Bosentan Bosentan Impurity 1

공급사100 곳

国药集团化学试剂有限公司86-21-63210123 · [email protected]

衢州润东化工有限公司0570-8789886 18892685668 · [email protected]

武汉英诺医药科技有限公司+86-027-59232304 15387063101 · [email protected]

艾吉析科技（上海）有限公司17717235263 · [email protected]

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

화합물 노트

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4-Tert-butyl-n-(6-chloro-5-(2-methoxyphenoxy)-2,2'-bipyrimidin-4-yl)benzenesulfonamide