7-(4-Chlorobutoxy)-1,2,3,4-tetrahydroquinolin-2-one

HCID 10467467

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 120004-79-7
표준 SMILES: O=C1CCc2ccc(OCCCCCl)cc2N1
InChIKey: SRMLSNBGMDJSJH-UHFFFAOYSA-N
분자식: C13H16ClNO2
평균 분자량: 253.72 g/mol
단동위원소 질량: 253.08695643

이름 및 식별자

우선 이름: 7-(4-Chlorobutoxy)-1,2,3,4-tetrahydroquinolin-2-one
IUPAC: 7-(4-chlorobutoxy)-3,4-dihydro-1H-quinolin-2-one
영어명: 3,4-Dihydro-7-(4-chlorobutoxy)-2(1H)-quinolinone
분자식: C13H16ClNO2
분자량: 253.72

이름 및 동의어

7-(4-chlorobutoxy)-3,4-dihydro-2(1H)-quinolinone7-(4-chlorobutoxy)-1,2,3,4-tetrahydroquinolin-2-oneRefChem:545136601-645-6120004-79-77-(4-Chlorobutoxy)-3,4-dihydroquinolin-2(1H)-one3,4-dihydro-7-(4-chlorobutoxy)-2(1h)-quinolinone7-(4-chlorobutoxy)-3,4-dihydro-1H-quinolin-2-one2(1H)-Quinolinone, 7-(4-chlorobutoxy)-3,4-dihydro-MFCD07787529AC-8059AS-68439

이름 더 보기

7-(4-chlorobutoxy)-3Aripiprazole Impurity 1Aripiprazole impurity 8Aripiprazole Impurity HChlorobutoxyquinolinone4dihydroquinolin-2(1H)-oneAripiprazole impurities1783Aripiprazole Chloro impurityChlorobutoxy Dihydroquinolinone

SY123484Aripiprazole Chlorobutoxyquinoline Impurity (Usp)7-(4-Chloro-butoxy)-3,4-dihydroquinolin-2(2H)-one7-(4-Chlorobutoxy)-3,4-dihydro-2(1H)-quinolinone; 7-(4-Chlorobutoxy)-3,4-dihydrocarbostyril7-(4-Chlorobutoxy)-3,4-dihydro C2(1H)-quinolinone7-(4-Chlorobutoxy)Aripiprazole Impurity EN46D6QRE5G

데이터베이스 식별자

CAS: 120004-79-7
PubChem CID: 10467467
DTXSID: DTXSID70440419
UNII: N46D6QRE5G
EC Number: 601-645-6
Nikkaji: J961.890B

물성

구조 계산 물성

XLogP: 2.3
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: 100 · 100-102 °C(Solv: ethanol (64-17-5))
끓는 점: 448.9 · 448.9±45.0 °C(Predicted)
밀도: 1.187 · 1.187±0.06 g/cm3(Predicted)
저장 조건: 2 · 2-8°C
용해도: 클로로포름(약간 용해됨), DMSO(약간 용해됨), 메탄올(약간 용해됨)
산도 계수 (pKa): 14.41 · 14.41±0.20(Predicted)
물리적 상태: 고체
색상: 흰색~밝은 베이지
안정성: 흡습성
주요 응용: 소분자 약용

안전 및 규제

GHS 분류

GHS Classification · 5건

This chemical does not meet GHS hazard criteria for 50% (1 of 2) of reports.

Warning

H302 (50%): 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)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (50%)

안전 데이터

wgk: WGK 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야

용도3,4-Dihydro-7-(4-chlorobutoxy)-2(1H)-quinolinone is used in the synthesis of aripiprazole, an antipsychotic oral drug used in the treatment of Schizophrenia.