CAS 129722-34-5 7-(4-bromobutoxy)-3,4-dihydro-2(1H)-quinolinone (HCID 10542064)

기본 정보

CAS: 129722-34-5
표준 SMILES: O=C1CCc2ccc(OCCCCBr)cc2N1
InChIKey: URHLNHVYMNBPEO-UHFFFAOYSA-N
분자식: C13H16BrNO2
평균 분자량: 298.18 g/mol
단동위원소 질량: 297.03644085

이름 및 식별자

우선 이름: 7-(4-bromobutoxy)-3,4-dihydro-2(1H)-quinolinone
IUPAC: 7-(4-bromobutoxy)-3,4-dihydro-1H-quinolin-2-one
영어명: 3,4-Dihydro-7-(4-bromobutoxy)-2(1H)-quinolinone
분자식: C13H16BrNO2
분자량: 298.18

이름 및 동의어

129722-34-57-(4-Bromobutoxy)-3,4-dihydro-2(1H)-quinolinoneRefChem:545124603-356-07-(4-bromobutoxy)-3,4-dihydroquinolin-2(1H)-one3,4-Dihydro-7-(4-bromobutoxy)-2(1H)-quinolinone7-(4-Bromo-butoxy)-3,4-dihydro-1H-quinolin-2-one7-(4-bromobutoxy)-3,4-dihydro-1H-quinolin-2-one7-(4-bromobutoxy)-3,4-dihydro-2-quinolinone2(1H)-Quinolinone, 7-(4-bromobutoxy)-3,4-dihydro-7-(4-bromobutoxy)-3,4-dihydroquinolin-2-oneMFCD06658540

이름 더 보기

Aripiprazole Bromobutoxyquinoline Impurity7-(4-Bromobutoxy)-2(1h)-3,4-DihydroquinolinoneCL041Aripiprazol IntermediateAripiprazole Impurity iAripiprazole impurities17757-(4-bromobutoxy)-3,4-dihydro-7-(4-BROMOBUTOXY)-3 4-DIHYDROCARBOSTYRYL

Aripiprazole Bromo Impurity7-(4-Bromobutoxy)-3,4-DihydroquinolinoneSB326727-(4bromobutoxy)-3,4-dihydrocarbostyrilSY0235857-(4-bromobutoxy)-3,4-dihydrocarbostyrilF2135-0630(1H)-7-(4'-BROMOBUTOXY)-3,4-DIHYDRO-2-QUINOLINONE

데이터베이스 식별자

CAS: 129722-34-5
PubChem CID: 10542064
DTXSID: DTXSID00441550
UNII: 4SR329TWJ9
EC Number: 603-356-0
Nikkaji: J2.556.704H

물성

구조 계산 물성

XLogP: 2.5
극성 표면적: 38.3 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 2
회전 가능 결합 수: 5
무거운 원자 수: 17
형식 전하: 0
복잡도: 260

물리화학적 성질

녹는점: 110 · 110-111°C
끓는 점: 463.4 · 463.4±45.0 °C(Predicted)
밀도: 1.383 · 1.383±0.06 g/cm3(Predicted)
저장 조건: Sealed in dry,Room Temperature
용해도: 클로로포름(약간 용해됨), 메탄올(약간 용해됨)
산도 계수 (pKa): 14.41 · 14.41±0.20(Predicted)
물리적 상태: powder to crystal
색상: 흰색에서 거의 흰색
안정성: 흡습성
InChI: InChI=1S/C13H16BrNO2/c14-7-1-2-8-17-11-5-3-10-4-6-13(16)15-12(10)9-11/h3,5,9H,1-2,4,6-8H2,(H,15,16)
InChIKey: URHLNHVYMNBPEO-UHFFFAOYSA-N
SMILES: N1C2=C(C=CC(OCCCCBr)=C2)CCC1=O

화학적 성질

White Solid

안전 및 규제

GHS 분류

GHS Classification · 5건

This chemical does not meet GHS hazard criteria for 25% (1 of 4) of reports.

Warning

H315 (50%): Causes skin irritation [Warning Skin corrosion/irritation]

P203, P261, P264, P264+P265, P271, P273, P280, P302+P352, P304+P340, P305+P351+P338, P318, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 4 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.