5-((1R)-2-bromo-1-hydroxyethyl)-8-phenylmethoxy-1H-quinolin-2-one

HCID 11530884

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 530084-79-8
표준 SMILES: O=c1ccc2c([C@@H](O)CBr)ccc(OCc3ccccc3)c2[nH]1
InChIKey: GNFMSZCSSUZAGV-HNNXBMFYSA-N
분자식: C18H16BrNO3
평균 분자량: 374.2 g/mol
단동위원소 질량: 373.03135547

이름 및 식별자

우선 이름: 5-((1R)-2-bromo-1-hydroxyethyl)-8-phenylmethoxy-1H-quinolin-2-one
IUPAC: 5-[(1R)-2-bromo-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one
영어명: 8-Benzyloxy-5-((R)-2-broMo-1-hydroxyethyl)-1H-quinolinone
분자식: C18H16BrNO3
분자량: 374.23

이름 및 동의어

5-[(1R)-2-bromo-1-hydroxyethyl]-8-phenylmethoxy-1H-quinolin-2-one5-[(1R)-2-Bromo-1-hydroxyethyl]-8-(phenylmethoxy)-2(1H)-quinolinone5-((1R)-2-bromo-1-hydroxyethyl)-8-phenylmethoxy-1H-quinolin-2-one5-((1R)-2-Bromo-1-hydroxyethyl)-8-(phenylmethoxy)-2(1H)-quinolinoneRefChem:528495610-932-5530084-79-8(R)-8-(Benzyloxy)-5-(2-bromo-1-hydroxyethyl)quinolin-2(1H)-one8-Benzyloxy-5-((R)-2-bromo-1-hydroxyethyl)-1H-quinolinoneMFCD204840488-(benzyloxy)-5-[(1R)-2-bromo-1-hydroxyethyl]quinolin-2(1H)-one(R)-8-(Benzyloxy)-5-(2-bromo-1-hydroxyethyl)-quinolin-2(1H)-one

이름 더 보기

quinolin-2(1H)EOS-621238-(Benzylox-8-(Benzyloxy)-5-(2-bromo-1-hydroxyethyl)8-Benzyloxy-5((R)-2-broMo-1-hydroxyethyl)-2-(1H)-quinoline8-Benzyloxy-5-((R)-2-broMo-1-hydroxyethyl)-1H-quinolin-2-one5-(2-BroMo-(R)-1-hydroxyethyl)-8-benzyloxy-2(1H)-quinolinone

GNFMSZCSSUZAGV-HNNXBMFYSA-N5-[(1R)-2-Bromo-1-hydroxyethyl]-8-(phenylmethoxy)-2(1H)-quinolinone; (R)-8-Benzyloxy-5-(2-bromo-1-hydroxyethyl)carbostyril; 5-(2-Bromo-(R)-1-hydroxyethyl)-8-benzyloxy-2(1H)-quinolinone; 8-(Benzyloxy)-5-((1R)-2-bromo-1-hydroxyethyl)quinolin-2(1H)-oneSCHEMBL99134(R)-8-Benzyloxy-5-(2-bromo-1-hydroxyethyl)carbostyrilSCHEMBL30490482DTXSID70468138AKOS015999468FB18469

데이터베이스 식별자

CAS: 530084-79-8
PubChem CID: 11530884
DTXSID: DTXSID70468138
EC Number: 610-932-5

물성

구조 계산 물성

XLogP: 2.7
극성 표면적: 58.6 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 3
회전 가능 결합 수: 5
무거운 원자 수: 23
형식 전하: 0
복잡도: 436

물리화학적 성질

녹는점: 153 oC · >153oC (dec.)
끓는 점: 595.8 · 595.8±50.0 °C(Predicted)
밀도: 1.49 · 1.490±0.06 g/cm3(Predicted)
저장 조건: Inert atmosphere,Room Temperature
용해도: DMSO(약간 용해됨), 에틸아세테이트(약간 용해됨)
물리적 상태: 고체
산도 계수 (pKa): 10.78 · 10.78±0.70(Predicted)
색상: 라이트 베이지
InChI: InChI=1S/C18H16BrNO3/c19-10-15(21)13-6-8-16(18-14(13)7-9-17(22)20-18)23-11-12-4-2-1-3-5-12/h1-9,15,21H,10-11H2,(H,20,22)/t15-/m0/s1
InChIKey: GNFMSZCSSUZAGV-HNNXBMFYSA-N
SMILES: N1C2=C(C([C@@H](O)CBr)=CC=C2OCC2=CC=CC=C2)C=CC1=O

화학적 성질

Light Brown Solid

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H317 (33.3%): May cause an allergic skin reaction [Warning Sensitization, Skin]

P203, P261, P264+P265, P272, P273, P280, P302+P352, P305+P354+P338, P317, P318, P321, P333+P317, P362+P364, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesSkin Sens. 1 (33.3%)

안전 데이터

신호 어: Danger
유해·위험 문구: 암호 유해·위험 문구 위험 등급 범주 신호 어 그림 문자 P- 코드 H318

화학 및 산업

응용 분야

용도8-Benzyloxy-5-((R)-2-bromo-1-hydroxyethyl)-1H-quinolinone is used in the preparation of phenylethanolamine derivatives as β2 adrenoreceptor agonists.