[(1S-cis)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydro-1-naphthy]methylammonium chloride
기본 정보
- CAS
79559-97-0- 표준 SMILES
C[NH2+][C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21.[Cl-]- InChIKey
BLFQGGGGFNSJKA-XHXSRVRCSA-N- 분자식
- C17H18Cl3N
- 평균 분자량
- 342.7 g/mol
- 단동위원소 질량
- 341.050483
개요
See also: Sertraline Hydrochloride (preferred); Sertraline (has active moiety).
이름 및 식별자
- 우선 이름
- [(1S-cis)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydro-1-naphthy]methylammonium chloride
- IUPAC
- [(1S,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-methylazanium chloride
- 영어명
- Sertraline hydrochloride
- 분자식
- C17H18Cl3N
- 분자량
- 342.69
이름 및 동의어
[(1S-cis)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydro-1-naphthy]methylammonium chlorideSETRALINE HCLSERTRALINE MANDELATESertraline hydrochloSertraline hydrochloride impurity standardN-(4(3,4-DICHLOROPHENYL)-3,4-DIHYDRO-1(2H)NAPHTHALIDENE) METHANAMINE(1S,4S)-4-(3,4-DICHLOROPHENYL)-1,2,3,4-TETRAHYDRO-N-METHYL-1-NAPHTHALENAMINE HYDROCHLORIDE(1S,4S)-4-(3,4-Dichlorophenyl)-N-Methyl-1,2,3,4-tetrahydronaphthalen-1-aMine hydrochlorideCP-51974-1CP-51974-1 HCl(1s-cis)-lorid
데이터베이스 식별자
- CAS
79559-97-0、79617-89-3- PubChem CID
- 11078406
물성
구조 계산 물성
- 극성 표면적
- 16.6 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 1
- 회전 가능 결합 수
- 2
- 무거운 원자 수
- 21
- 형식 전하
- 0
- 복잡도
- 322
물리화학적 성질
- 녹는점
- 246 · 246-249°C
- 밀도
- 1.37 · 1.37
- 인화점
- 9 ℃ · 9℃
- 저장 조건
- 2 · 2-8°C
- 용해도
- 26 mg/mL · DMSO: ~26mg/mL
- 물리적 상태
- 고체
- 산도 계수 (pKa)
- 9.48 · pKa (water): 9.48 ± 0.04; pKa (methanol:water, 40:60 v/v): 8.6; pKa (ethanol:water, 1:1 v/v): 8.5(at 25℃)
- 색상
- 하얀색
- Merck
- 14 · 14,8467
- 안정성
- 냉동고에 보관
- InChI
- InChI=1/C17H17Cl2N.ClH/c1-20-17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(18)16(19)10-11;/h2-6,8,10,12,17,20H,7,9H2,1H3;1H/t12-,17-;/s3
- InChIKey
- BLFQGGGGFNSJKA-TYIRTQGFNA-N
- SMILES
- C12C=CC=CC=1[C@H](CC[C@H]2C1=CC=C(Cl)C(Cl)=C1)NC.Cl |&1:6,9,r|
화학적 성질
White or almost white, crystalline powder.
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
안전 데이터
- wgk
- 3
- rtecs
- QJ0352070
- ridadr
- UN1230 - class 3 - PG 2 - Methanol, solution
- HS 번호
- 29214990
- risk_code
- 36/37/38-39/23/24/25-23/24/25-11
- hazard_code
- Xi,T,F
- safety_code
- 22-24/25-36-26-45-36/37-16-7
- 위험 등급
- IRRITANT
- Hazard Classifications
- Acute Tox. 4 OralAquatic Acute 1Aquatic Chronic 1STOT RE 2
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
응용 분야
개요Sertraline hydrochloride is a selective serotonin reuptake inhibitor, similar mechanistically to fluoxetine, introduced initially for the maintenance and long-term treatment of depression. It is reportedly non-sedating and compared to fluoxetine has a shorter duration of action and lack of CNS activating effects such as nervousness and anxiety. Sertraline hydrochloride is currently undergoing investigation for the treatment of obesity and obsessive-compulsive disorders.
용도The effect of exposure of sertraline hydrochloride was studied in chronically prepared ovine fetus. It was used in glucocorticoid function assay to study the effect of antidepressants on glucocorticoid receptor function in humans.
일반 설명Sertraline, marketed as the brand drug Zoloft, is an SSRI antidepressant used in the treatment of major depression as well as obsessive-compulsive, panic, and social anxiety disorders. This Certified Snap-N-Spike Solution is applicable for use in LC/MS or GC/MS applications for urine drug testing, clinical toxicology, and forensic analysis.
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