CAS 22246-18-0 7-Hydroxy-3,4-dihydrocarbostyril (HCID 2785758)

이름 및 식별자

우선 이름: 7-Hydroxy-3,4-dihydrocarbostyril
IUPAC: 7-hydroxy-3,4-dihydro-1H-quinolin-2-one
영어명: 3,4-Dihydro-7-hydroxy-2(1H)-quinolinone
분자식: C9H9NO2
분자량: 163.17

이름 및 동의어

22246-18-03,4-Dihydro-7-hydroxy-2(1H)-quinolinone7-hydroxy-3,4-dihydroquinolin-2(1H)-one7-Hydroxy-3,4-dihydro-2(1H)-quinolinone7-Hydroxy-3,4-dihydrocarbostyril3,4-dihydroquinoline-2,7-diolVFU6XCR3Q32(1H)-QUINOLINONE, 3,4-DIHYDRO-7-HYDROXY-DTXSID703829413,4-Dihydro-7-hydroxy-2(1H)-quinolineARIPIPRAZOLE IMPURITY A [EP IMPURITY]ARIPIPRAZOLE IMPURITY A (EP IMPURITY)

이름 더 보기

7-Hydroxy-3AURORA KA-4813Aripiprazole Imp.A3,4-Dihydro-7-hydrox7-Hydroxy carbostyril

RefChem:546546DTXCID40333965606-966-57-hydroxy-3,4-dihydro-1H-quinolin-2-one3,4-Dihydro-7-hydroxycarbostyrilAripiprazole EP Impurity A3,4-Dihydro-7-hydroxyquinoline-2(1H)-oneMFCD06410891

데이터베이스 식별자

CAS: 22246-18-0
PubChem CID: 2785758
DTXSID: DTXSID70382941
ChEMBL: CHEMBL2430711
ChEBI: CHEBI:228791
UNII: VFU6XCR3Q3
EC Number: 606-966-5
Nikkaji: J28.258H

물성

구조 계산 물성

XLogP: 0.7
극성 표면적: 49.3 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 2
회전 가능 결합 수: 0
무거운 원자 수: 12
형식 전하: 0
복잡도: 193

물리화학적 성질

녹는점: 233 · 233-237 °C
끓는 점: 403.7 · 403.7±45.0 °C(Predicted)
밀도: 1.282 · 1.282±0.06 g/cm3(Predicted)
저장 조건: Sealed in dry,Room Temperature
용해도: DMSO(약간 용해됨), 메탄올(약간 용해됨)
물리적 상태: 고체
산도 계수 (pKa): 9.6 · 9.60±0.20(Predicted)
색상: 옅은 노랑
InChI: InChI=1S/C9H9NO2/c11-7-3-1-6-2-4-9(12)10-8(6)5-7/h1,3,5,11H,2,4H2,(H,10,12)
InChIKey: LKLSFDWYIBUGNT-UHFFFAOYSA-N
SMILES: N1C2=C(C=CC(O)=C2)CCC1=O

화학적 성질

Pale Yellow Powder

안전 및 규제

GHS 분류

GHS Classification · 6건

This chemical does not meet GHS hazard criteria for 2% (1 of 51) of reports.

Warning

H302 (84.3%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (11.8%): Causes skin irritation [Warning Skin corrosion/irritation]；H317 (82.4%): May cause an allergic skin reaction [Warning Sensitization, Skin]；H319 (13.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (11.8%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P272, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 51 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Reported as not meeting GHS hazard criteria per 1 of 51 reports by companies.；There are 6 notifications provided by 50 of 51 reports by companies with hazard statement code(s).；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 (84.3%)；Skin Irrit. 2 (11.8%)；Skin Sens. 1 (82.4%)；Eye Irrit. 2 (13.7%)；STOT SE 3 (11.8%)

안전 데이터

wgk: 3
HS 번호: 29334900
risk_code: 22-43
hazard_code: Xn,Xi
safety_code: 36/37
Hazard Classifications: Acute Tox. 4 OralSkin Sens. 1
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야

용도3,4-Dihydro-7-hydroxyquinoline-2(1H)-one (Aripiprazole EP Impurity A) is an antitumor agent. Hydroxyindole analog inhibitor tyrosinase melanoma. This compound is also used in the preparation of aripiprazole (A771000).