Quetiapine acetate

HCID 11487114

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기본 정보

CAS: 844639-07-2
표준 SMILES: CC(=O)OCCOCCN1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1
InChIKey: PBAGNAROQHNFON-UHFFFAOYSA-N
분자식: C23H27N3O3S
평균 분자량: 425.5 g/mol
단동위원소 질량: 425.17731291

이름 및 식별자

우선 이름: Quetiapine acetate
IUPAC: 2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethyl acetate
영어명: 2-(2-(4-(Dibenzo[b,f][1,4]thiazepin-11-yl)piperazin-1-yl)ethoxy)ethyl Acetate
분자식: C23H27N3O3S
분자량: 425.54

이름 및 동의어

844639-07-2Quetiapine acetate2-(2-(4-(Dibenzo[b,f][1,4]thiazepin-11-yl)piperazin-1-yl)ethoxy)ethyl AcetateKG5376GG5MUNII-KG5376GG5MQuetiapine fumarate impurity A [EP]11-(4-(2-(2-Acetoxyethoxy)ethyl)piperazin-1-yl)dibenzo(b,f)(a,4)thiazepine2-(2-(4-(Dibenzo(b,f)(1,4)thiazepin-11-yl)piperazin-1-yl)ethoxy)ethyl acetateEthanol, 2-(2-(4-dibenzo(b,f)(1,4)thiazepin-11-yl-1-piperazinyl)ethoxy)-, 1-acetateQUETIAPINE FUMARATE IMPURITY A [EP IMPURITY]2-(2-(4-(Dibenzo(b,f)(1,4)thiazepin-11-yl)piperazin-1-yl)ethoxy)ethyl acetate [EP]2-(2-(4-(DIBENZO(B,F)(1,4)THIAZEPIN-11-YL)PIPERAZIN-1-YL)ETHOXY)ETHYL ACETATE [EP IMPURITY]

이름 더 보기

Quetiapine Imp-AQuetiapineEPImpurityADiHClQuetiapine EP Impurity A HClQuetiapine Impurity A (EP) DiHClQuetiapine Fumarate EP Impurity AQuetiapine Impurity 3(Quetiapine EP Impurity A)Quetiapine Impurity A HCl (Quetiapine O-Acetyl Impurity HCl)Quetiapine EP Impurity A DiHCl (Quetiapine O-Acetyl Impurity DiHCl)

QUETIAPINE FUMARATE IMPURITY A (EP IMPURITY)Ethanol, 2-[2-(4-dibenzo[b,f][1,4]thiazepin-11-yl-1-piperazinyl)ethoxy]-, 1-acetate2-(2-(4-(DIBENZO(B,F)(1,4)THIAZEPIN-11-YL)PIPERAZIN-1-YL)ETHOXY)ETHYL ACETATE (EP IMPURITY)RefChem:202807Quetiapine fumarate impurity AQuetiapine EP Impurity A2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethyl acetate2-(2-(4-(Dibenzo[b,f][1,4]thiazepin-11-yl)piperazin-1-yl)ethoxy)ethyl AcetateQuetiapine Acetate

데이터베이스 식별자

CAS: 844639-07-2
PubChem CID: 11487114
UNII: KG5376GG5M

물성

구조 계산 물성

XLogP: 2.7
극성 표면적: 79.7 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 6
회전 가능 결합 수: 8
무거운 원자 수: 30
형식 전하: 0
복잡도: 594

물리화학적 성질

끓는 점: 569.1 · 569.1±60.0 °C(Predicted)
밀도: 1.25 · 1.25±0.1 g/cm3(Predicted)
저장 조건: Refrigerator
용해도: DMSO(약간 용해됨), 메탄올(약간 용해됨))
산도 계수 (pKa): 6.76 · 6.76±0.10(Predicted)
물리적 상태: 기름
색상: 투명 무색 ~ 담황색

화학 및 산업

응용 분야

용도2-(2-(4-(Dibenzo[b,f][1,4]thiazepin-11-yl)piperazin-1-yl)ethoxy)ethyl Acetate (Quetiapine Impurity B; Quetiapine USP-B) is an impurity of Quetiapine Hemifumarate (Q510000), an antipsychotic.