기본 정보
- CAS
17692-51-2- 표준 SMILES
CN1C[C@H](CNC(=O)OCc2ccccc2)C[C@@H]2c3cccc4c3c(cn4C)C[C@H]21- InChIKey
WZHJKEUHNJHDLS-QTGUNEKASA-N- 분자식
- C25H29N3O2
- 평균 분자량
- 403.5 g/mol
- 단동위원소 질량
- 403.22597718
개요
Metergoline is an ergoline alkaloid that is the N-benzyloxycarbonyl derivative of lysergamine. A 5-HT2 antagonist. Also 5-HT1 antagonist and 5-HT1D ligand. Has moderate affinity for 5-HT6 and high affinity for 5-HT7. It has a role as a geroprotector, a serotonergic antagonist and a dopamine agonist. It is a carbamate ester and an ergoline alkaloid.
이름 및 식별자
- 우선 이름
- Metergoline
- IUPAC
- benzyl N-[[(6aR,9S,10aR)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]methyl]carbamate
- 영어명
- METERGOLINE
- 분자식
- C25H29N3O2
- 분자량
- 403.52
이름 및 동의어
metergoline17692-51-2LiserdolMetergolinMethergolineMetergolinaMetergolinumDTXSID5042584FI 6337FI-6337(+)-N-(Carboxy)-1-methyl-9,10-dihydrolysergamine benzyl ester1-Methyl-N-carbobenzyloxydihydro-D-lysergamin
이름 더 보기
mceahr3009LyserdolMETERGOLINE, INTERNALMETERGOLINE USP/EP/BP
1-Methyl-8-beta-carbobenzyloxyaminomethyl-10-alpha-ergoline1,6-Dimethyl-8-beta-carbobenzyloxaminomethyl-10-alpha-ergolineD-8-beta-((Carbobenzoxyamino)methyl)-1,6-dimethyl-10-alpha-ergoline(((8-beta)-1,6-Dimethylergolin-8-yl)methyl)carbamic acid phenylmethyl esterNSC-7558781501393LY5DTXCID3022584CHEBI:64216
데이터베이스 식별자
- CAS
17692-51-2- PubChem CID
- 28693
- DTXSID
DTXSID5042584- ChEMBL
CHEMBL19215- ChEBI
CHEBI:64216- UNII
- 1501393LY5
- EC Number
- 241-686-3
물성
구조 계산 물성
- XLogP
- 3.8
- 극성 표면적
- 46.5 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 3
- 회전 가능 결합 수
- 5
- 무거운 원자 수
- 30
- 형식 전하
- 0
- 복잡도
- 607
실험 및 물리화학적 성질
DrugsPharmaceuticals -> Listed in ZINC15
Collision Cross Section
197.6 Ų [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
196.35 Ų [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
물리화학적 성질
- 녹는점
- 148 · 148-150 °C(lit.)
- 끓는 점
- 612.5 · 612.5±55.0 °C(Predicted)
- 밀도
- 1.25 · 1.25±0.1 g/cm3(Predicted)
- 저장 조건
- 20 °C · −20°C
- 용해도
- 0.1 M · 0.1M HCl: 1.4mg/mL
- 산도 계수 (pKa)
- 12.45 · 12.45±0.46(Predicted)
- 물리적 상태
- 고체
- 색상
- 하얀색
- Merck
- 13 · 13,5962
- 안정성
- 2 · 제공된 대로 구매일로부터 2년 동안 안정적입니다. DMSO 또는 에타크놀 용액은 -20°C에서 최대 2개월 동안 보관할 수 있습니다.
- InChIKey
- WZHJKEUHNJHDLS-QTGUNEKASA-N
- SMILES
- C12=C3C=CC=C1[C@@]1([H])C[C@H](CN(C)[C@]1([H])CC2=CN3C)CNC(=O)OCC1C=CC=CC=1 |&1:6,9,13,r|
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 42 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Regulatory Information
Carbamic acid, (8.beta.)-1,6-dimethylergolin-8-ylmethyl-, phenylmethyl ester: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
Hazard Classes and CategoriesAcute Tox. 4 (100%)
안전 데이터
- wgk
- 3
- rtecs
- FA1070000
- 독성
- LD50 in mice (mg/kg): 85 i.p., 430 orally; in rats (mg/kg): >800 orally (Beretta)
- risk_code
- 20/21/22
- hazard_code
- Xn
- safety_code
- 36
- Hazard Classifications
- Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 Oral
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
약리 정보
ATC Code
G - Genito urinary system and sex hormones
QG - Genito urinary system and sex hormones
MeSH Pharmacological Classification
Drugs that bind to but do not activate serotonin receptors, thereby blocking the actions of serotonin or SEROTONIN RECEPTOR AGONISTS.
Drugs that bind to and activate dopamine receptors.
응용 분야
용도Metergoline is an antagonist at 5-HT1, 5-HT2, and 5-HT7 serotonin receptors. Metergoline is an analgesic; antipyretic.
상·하류 제품 정보
상류 원료
공급사55 곳
成都超九八生物科技有限公司13348960310 13348960310 · [email protected]
中梦研（湖北）科技有限公司0717-6300888 18062399888 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
武汉易泰科技有限公司上海分公司18930552037 · [email protected]
深圳市恩赞生物医药有限公司0755-25325458 13602565027 · [email protected]
MedChemexpress LLC021-58955995 · [email protected]
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