Dehydroaripiprazole

HCID 10114519

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 129722-25-4
표준 SMILES: O=c1ccc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2[nH]1
InChIKey: CDONPRYEWWPREK-UHFFFAOYSA-N
분자식: C23H25Cl2N3O2
평균 분자량: 446.4 g/mol
단동위원소 질량: 445.1323824

개요

metabolite of aripiprazole; structure in first source

이름 및 식별자

우선 이름: Dehydroaripiprazole
IUPAC: 7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-1H-quinolin-2-one
영어명: Dehydro aripiprazole
분자식: C23H25Cl2N3O2
분자량: 446.37

이름 및 동의어

Dehydroaripiprazole129722-25-47-(4-(4-(2,3-Dichlorophenyl)piperazin-1-yl)butoxy)quinolin-2(1H)-oneDehydro-aripiprazoleDM-14857OPC-148572S514OZH3B2(1H)-Quinolinone, 7-[4-[4-(2,3-dichlorophenyl)-1-piperazinyl]butoxy]-7-[4-[4-(2,3-DICHLOROPHENYL)-1-PIPERAZINYL]BUTOXY]-2(1H)-QUINOLINONEDTXSID701562257-(4-(4-(2,3-Dichlorophenyl)-1-piperazinyl)butoxy)-2(1H)-quinolinone2(1H)-Quinolinone, 7-(4-(4-(2,3-dichlorophenyl)-1-piperazinyl)butoxy)-

이름 더 보기

Aripiprazole Related CoMpound GAripiprazole (IMP G)Aripiprazole USP RC GAripiprazole impurities17797-(4-(4-(2,3-Dichlorophenyl)Dehydro aripiprazole solution

7-[4-[4-(2,3-Dichlorophenyl)piperazin-1-yl]butoxy]quinolin-2(1H)-one7-{4-[4-(2,3-Dichlorophenyl)piperazin-1-yl]butoxy}quinolin-2(1H)-oneRefChem:585632DTXCID8078716Dehydro aripiprazoleAripiprazole EP Impurity EMFCD008920737-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-1H-quinolin-2-one

데이터베이스 식별자

CAS: 129722-25-4
PubChem CID: 10114519
DTXSID: DTXSID70156225
ChEMBL: CHEMBL161792
UNII: 2S514OZH3B
EC Number: 802-933-6
Nikkaji: J2.189.110J

물성

구조 계산 물성

XLogP: 4.9
극성 표면적: 44.8 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 4
회전 가능 결합 수: 7
무거운 원자 수: 30
형식 전하: 0
복잡도: 597

실험 및 물리화학적 성질

Collision Cross Section202.4 Å² [M+H]+ [CCS Type: TW; Method: Major Mix IMS/Tof Calibration Kit (Waters)]

물리화학적 성질

녹는점: 139 oC · >139oC (dec.)
끓는 점: 654.4 · 654.4±55.0 °C(Predicted)
밀도: 1.281 · 1.281±0.06 g/cm3(Predicted)
인화점: 349 ℃ · 349℃
저장 조건: 2 · 2-8°C
용해도: 클로로포름(약간 용해됨), 메탄올(약간 용해됨, 가열)
물리적 상태: 고체
산도 계수 (pKa): 11.22 · 11.22±0.70(Predicted)
색상: 흰색에서 황백색까지
주요 응용: 소분자 약용
InChI: 1S/C23H25Cl2N3O2/c24-19-4-3-5-21(23(19)25)28-13-11-27(12-14-28)10-1-2-15-30-18-8-6-17-7-9-22(29)26-20(17)16-18/h3-9,16H,1-2,10-15H2,(H,26,29)
InChIKey: CDONPRYEWWPREK-UHFFFAOYSA-N
SMILES: Clc1c(cccc1N2CCN(CC2)CCCCOc3cc4[nH][c](ccc4cc3)=O)Cl

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]

P264, P270, P301+P316, P321, P330, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 3 (100%)

안전 데이터

wgk: 1
ridadr: UN 3286 8(6.1)(3) / PGII
HS 번호: 2933790002
risk_code: 11-23/24/25-39/23/24/25-52/53
hazard_code: F,T
safety_code: 16-36/37-45-61
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

약리 정보

Metabolism/MetabolitesDehydro-aripiprazole is a known human metabolite of aripiprazole.

응용 분야 · 2건

용도Dehydro Aripiprazole (Aripiprazole EP Impurity E; Aripiprazole USP Related Compound G) is an impurity of Aripiprazole (A771000), a selective dopamine D2-receptor antagonist with dopamine autoreceptor agonist activity.

일반 설명Dehydro Aripiprazole is the primary, active metabolite of aripiprazole, marketed as the atypical antipsychotic Abilify for the treatment of schizophrenia, bipolar disorder, and clinical depression. This new certified solution standard is suitable for use in LC or GC applications including forensic or clinical toxicology analysis and urine drug testing.