기본 정보
- CAS
1986-67-0- 표준 SMILES
CCC1=C(C[C@H]2NCCc3cc(OC)c(OC)cc32)C[C@H]2c3cc(OC)c(OC)cc3CCN2C1- InChIKey
XXLZPUYGHQWHRN-RPBOFIJWSA-N- 분자식
- C29H38N2O4
- 평균 분자량
- 478.6 g/mol
- 단동위원소 질량
- 478.2831577
개요
Dehydroemetine is a pyridoisoquinoline which was developed in response to the cardiovascular toxicity associated with emetine and results from the dehydrogenation of the heterotricylic ring of emetine. It is an antiprotozoal agent and displays antimalarial, antiamoebic, and antileishmanial properties. It has a role as an antiprotozoal drug, an antimalarial and an antileishmanial agent. It is a member of isoquinolines, an aromatic ether and a pyridoisoquinoline. It derives from a hydride of an emetan.
이름 및 식별자
- 우선 이름
- Dehydroemetine
- IUPAC
- (11bS)-2-[[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-3-ethyl-9,10-dimethoxy-4,6,7,11b-tetrahydro-1H-benzo[a]quinolizine
- 영어명
- dehydroemetine
- 분자식
- C29H38N2O4
- 분자량
- 478.62
이름 및 동의어
Dehydroemetine4914-30-1Mebadin2-DehydroemetineDehidroemetinaDehydroemetinum(-)-2,3-DehydroemetineBT 4362,3-DidehydroemetineRo 1-9334/19(11bS)-2-[[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-3-ethyl-9,10-dimethoxy-4,6,7,11b-tetrahydro-1H-benzo[a]quinolizineNSC-131546
이름 더 보기
Dametin2,3-DEHYDROEMETINEdehydroemetine USP/EP/BPDehydroemetine hydrochlorideDehydroemetine, 10 mM in DMSO4H-Benzo[a]quinolizine, 3-ethyl-1,6,7,11b-tetrahydro-9,10-dimethoxy-2-[[(1R)-1,2,3,4-tetrahydro-6,7-dimethoxy-1-isoquinolinyl]methyl]-, (11bS)-
2,3-Didehydro-6',7',10,11-tetramethoxyemetan7S79QT1T91DTXSID901023600Ro-19334193-Ethyl-9,10-dimethoxy-1,6,7,11b-tetrahydro-2-((1,2,3,4-tetrahydro-6,7-dimethoxy-1-isoquinolyl)methyl)-4H-benzo(a)quinolizineCHEBI:149634RO-1-9334/19NSC131546
데이터베이스 식별자
- CAS
물성
구조 계산 물성
- XLogP
- 3.7
- 극성 표면적
- 52.2 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 6
- 회전 가능 결합 수
- 7
- 무거운 원자 수
- 35
- 형식 전하
- 0
- 복잡도
- 744
실험 및 물리화학적 성질
DrugsPharmaceuticals -> Listed in ZINC15
Endocrine DisruptorsPotential endocrine disrupting compound
물리화학적 성질
- 녹는점
- 94 · 94-96°
- 끓는 점
- 604.7 · 604.7±55.0 °C(Predicted)
- 밀도
- 1.19 · 1.19±0.1 g/cm3(Predicted)
- 저장 조건
- -20 °C · Store at -20°C
- 산도 계수 (pKa)
- 8.86 · 8.86±0.40(Predicted)
- 물리적 상태
- Solid
- 색상
- Off-white to light yellow
화학 및 산업
약리 정보
ATC CodeP - Antiparasitic products, insecticides and repellents
공급사15 곳
浙江珲达生物科技有限公司0571-89903022 18679456698 · [email protected]
Aladdin Scientific[email protected]
天津普西唐生物医药科技有限公司010-60605840 · [email protected]
上海陶术生物科技股份有限公司+1-781-999-5354; +1-00000000000 · [email protected]
上海源叶生物科技有限公司18916372613 · [email protected]
Shanghai Acmec Biochemical Technology Co., Ltd.+86-18621343501 · [email protected]
河南天孚化工有限公司+86-0371-55170693 +86-19937530512 · [email protected]
陕西缔都医药化工有限公司029-029-029-81148696 18161915376 · [email protected]
TargetMol中国（陶术生物）4008200310 15002144251 · [email protected]
SHANGHAI KEAN TECHNOLOGY CO., LTD.+8613817748580 · [email protected]
BOC Sciences+1-631-485-4226 · [email protected]
上海一飞生物科技有限公司021-65675885 18964387627 · [email protected]
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