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SKF83959하이드로브로마이드

6-Chloro-2,3,4,5-tetrahydro-3-methyl-1-(3-methylphenyl)-1H-3-benzazepine-7,8-diol

HCID 133538
노트반응
기본 정보개요이름 및 식별자물성안전 및 규제화학 및 산업관련 반응화합물 노트
부분 구조 검색유사 구조 찾기

기본 정보

CAS
80751-85-5
표준 SMILES
Cc1cccc(C2CN(C)CCc3c2cc(O)c(O)c3Cl)c1
InChIKey
JXMYTVOBSFOHAF-UHFFFAOYSA-N
분자식
C18H20ClNO2
평균 분자량
317.8 g/mol
단동위원소 질량
317.1182566

개요

N-methyl-6-chloro-1-(3-methylphenyl)-2,3,4,5-tetrahydro-3-benzazepine-7,8-diol is a benzazepine that is 2,3,4,5-tetrahydro-3-benzazepine bearing a 3-methylphenyl substituent at position 1, a methyl substituent at position 3, a chloro substituent at position 6 and two hydroxy substituents at positions 7 and 8. Dopamine D1-like receptor partial agonist (Ki values are 1.18, 7.56, 920 and 399 nM for rat D1, D5, D2 and D3 receptors respectively). May act as an antagonist in vivo, producing anti-Parkinsonian effects and antagonising the behavioral effects of cocaine. It has a role as a dopamine agonist. It is a member of catechols, a benzazepine, an organochlorine compound and a tertiary amino compound. It is a conjugate base of a N-methyl-6-chloro-1-(3-methylphenyl)-2,3,4,5-tetrahydro-3-benzazepinium-7,8-diol(1+).

이름 및 식별자

우선 이름
6-Chloro-2,3,4,5-tetrahydro-3-methyl-1-(3-methylphenyl)-1H-3-benzazepine-7,8-diol
IUPAC
9-chloro-3-methyl-5-(3-methylphenyl)-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol
현지명
SKF83959하이드로브로마이드
영어명
SKF 83959 hydrobromide
분자식
C18H20ClNO2
분자량
317.81

이름 및 동의어

80751-85-5Skf-83959SKF83959SK&F 839598CJ9F3C4Q0J489.412J6-Chloro-2,3,4,5-tetrahydro-3-methyl-1-(3-methylphenyl)-1H-3-benzazepine-7,8-diol6-chloro-3-methyl-1-(3-methylphenyl)-1,2,4,5-tetrahydro-3-benzazepine-7,8-diolRefChem:913872SKF-83,959SKF 839593-Methyl-6-chloro-2,3,4,5-tetrahydro-7,8-dihydroxy-1-(3-methylphenyl)-1H-3-benzazepine
이름 더 보기
SKF83959하이드로브로마이드SKF 83959 hydrobromiSKF 83959 hydrobromideSKF83959, 10 mM in DMSO1H-3-Benzazepine-7,8-diol, 6-chloro-2,3,4,5-tetrahydro-3-methyl-1-(3-methylphenyl)-6-CHLORO-7,8-DIHYDROXY-3-METHYL-1-(3-METHYLPHENYL)-2,3,4,5-TETRAHYDRO-1H-3-BENZAZEPINE6-CHLORO-2,3,4,5-TETRAHYDRO-3-METHYL-1-(3-METHYLPHENYL)-1H-3-BENZAZEPINE-7,8-DIOL HYDROBROMIDE6-Chloro-7,8-dihydroxy-3-methyl-1-(3-methylphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepine hydrobromide
6-chloro-3-methyl-1-(3-methylphenyl)-2,3,4,5-tetrahydro-1h-3-benzazepine-7,8-diol9-chloro-3-methyl-5-(3-methylphenyl)-1,2,4,5-tetrahydro-3-benzazepine-7,8-diolCHEMBL574558N-methyl-6-chloro-1-(3-methylphenyl)-2,3,4,5-tetrahydro-3-benzazepine-7,8-diolCHEMBL520992UNII-8CJ9F3C4Q0DTXSID8043818Lopac0_001067

물성

구조 계산 물성

XLogP
3.6
극성 표면적
43.7 Ų
수소 결합 공여자 수
2
수소 결합 수용자 수
3
회전 가능 결합 수
1
무거운 원자 수
22
형식 전하
0
복잡도
380

물리화학적 성질

저장 조건
Store at RT
용해도
26 mg/mL, · DMSO: 26mg/mL, 용해성
물리적 상태
고체
색상
하얀색
InChI
1S/C18H20ClNO2.BrH/c1-11-4-3-5-12(8-11)15-10-20(2)7-6-13-14(15)9-16(21)18(22)17(13)19;/h3-5,8-9,15,21-22H,6-7,10H2,1-2H3;1H
InChIKey
FHYWNBUFNGHNCP-UHFFFAOYSA-N
SMILES
Br[H].CN1CCc2c(Cl)c(O)c(O)cc2C(C1)c3cccc(C)c3

안전 및 규제

안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.

안전 데이터

wgk
3
safety_code
22-24/25
스토리지 클래스
11 - Combustible Solids

화학 및 산업

공급사9 곳

上海优宁维生物科技股份有限公司15921930842 15921930842 · [email protected]
武汉易泰科技有限公司上海分公司18930552037 · [email protected]
上海陶术生物科技股份有限公司+1-781-999-5354; +1-00000000000 · [email protected]
南通全益生物科技有限公司0513-66337626 18051384581 · [email protected]
EMMX Biotechnology LLC888-539-0666 · [email protected]
上海源叶生物科技有限公司18916372613 · [email protected]
上海一飞生物科技有限公司021-65675885 18964387627 · [email protected]
TargetMol中国(陶术生物)15002134094 · [email protected]
上海阿摩尔生物科技有限公司13370042665 18916960931 · [email protected]
추가 설명 · 1건

정의ChEBI: A benzazepine that is 2,3,4,5-tetrahydro-3-benzazepine bearing a 3-methylphenyl substituent at position 1, a methyl substituent at position 3, a chloro substituent at position 6 and two hydroxy substituents at positions 7 and 8. Dopamine D1-like receptor p rtial agonist (Ki values are 1.18, 7.56, 920 and 399 nM for rat D1, D5, D2 and D3 receptors respectively). May act as an antagonist in vivo, producing anti-Parkinsonian effects and antagonising the behavioral effects of cocaine.

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데이터베이스 식별자

CAS
80751-85-5
PubChem CID
133538
DTXSID
DTXSID8043818
ChEMBL
CHEMBL520992、CHEMBL574558
ChEBI
CHEBI:64001
UNII
8CJ9F3C4Q0
Nikkaji
J489.412J