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클로르프로티센

3-(2-Chloro-9H-thioxanthen-9-ylidene)-N,N-dimethyl-1-propanamine

HCID 2729
노트반응
기본 정보이름 및 식별자물성안전 및 규제화학 및 산업관련 반응화합물 노트
부분 구조 검색유사 구조 찾기

기본 정보

CAS
113-59-7
표준 SMILES
CN(C)CCC=C1c2ccccc2Sc2ccc(Cl)cc21
InChIKey
WSPOMRSOLSGNFJ-UHFFFAOYSA-N
분자식
C18H18ClNS
평균 분자량
315.9 g/mol
단동위원소 질량
315.0848484

이름 및 식별자

우선 이름
3-(2-Chloro-9H-thioxanthen-9-ylidene)-N,N-dimethyl-1-propanamine
IUPAC
3-(2-chlorothioxanthen-9-ylidene)-N,N-dimethylpropan-1-amine
현지명
클로르프로티센
영어명
Chlorprothixene
분자식
C18H18ClNS
분자량
315.86

이름 및 동의어

4695-61-83-(2-chloro-9H-thioxanthen-9-ylidene)-N,N-dimethyl-1-propanamineDTXSID30859205RefChem:1066509DTXCID60809677C18H18ClNSSpectrum_001436Prestwick0_000348Prestwick1_000348Spectrum2_000857Spectrum3_001564Spectrum4_000729
이름 더 보기
클로르프로티센클로르프로틱센CPOChlorprotixenCPXn714CPOXmk184N 714n714cPaxylMK 184
NCIStruc1_001079NCIStruc2_001491NCIOpen2_008054NCIOpen2_008709NCIOpen2_008749Oprea1_572513SCHEMBL94236KBioGR_000998

데이터베이스 식별자

CAS
113-59-7
PubChem CID
2729

물성

구조 계산 물성

XLogP
5.2
극성 표면적
28.5 Ų
수소 결합 공여자 수
0
수소 결합 수용자 수
2
회전 가능 결합 수
3
무거운 원자 수
21
형식 전하
0
복잡도
381

실험 및 물리화학적 성질

LogP5.2
Solubility3.66e-04 g/L
Melting Point97.5 °C
Physical DescriptionSolid
Collision Cross Section170.1 Ų [M+H]+ [CCS Type: TW; Method: Major Mix IMS/Tof Calibration Kit (Waters)]

물리화학적 성질

녹는점
97 · 97-98°
끓는 점
160 °C · 160 °C(Press: 0.04 Torr)
밀도
1.1048 · 1.1048 (rough estimate)
굴절률
1.6 · 1.6000 (estimate)
저장 조건
2 · Inert atmosphere,2-8°C
용해도
33.33 mg/mL · DMSO : 33.33 mg/mL (105.52 mM; Need ultrasonic)H2O : < 0.1 mg/mL (insoluble)
물리적 상태
powder to crystal
산도 계수 (pKa)
8.4 · pKa 8.4(H2O) (Uncertain)
색상
White to Orange to Green
수용성
385.8 ug/L · 385.8ug/L(22.5ºC)

안전 및 규제

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

안전 데이터

wgk
WGK 1
독성
LD50 oral in rabbit: 182mg/kg
HS 번호
2934.99.3000
기존화학 물질
KE-05914
Hazard Classifications
Acute Tox. 3 OralSTOT SE 3
스토리지 클래스
6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
유해 물질 데이터
113-59-7(Hazardous Substances Data)

화학 및 산업

약리 정보

Cellular LocationsMembrane
응용 분야 · 2건

개요In 2002, the American Association of Poison Control Centers’ Toxic Exposure Surveillance System reported 5224 human exposures to phenothiazines, thioxanthenes, and other neuroleptic medications; 3691 were in adults and 808 in children. Unintentional and intentional exposures accounted for 43.7 and 47.8%, respectively. There were 417 (8.0%) adverse drug reactions reported. Thioxanthenes are chemical compounds in which the oxygen atom in xanthene is replaced with a sulfur atom. They are also related to phenothiazines. Several derivatives are used as typical antipsychotics in the treatment of schizophrenia and other psychoses. The thioxanthenes, as a class, are closely related chemically to the phenothiazines. The major structural difference is that the nitrogen at position 10 in the phenothiazines is replaced by a carbon atom with a double bond to the side chain, as shown in the chemical structure of flupenthixol, which has a double-bonded carbon in the number 10 position. Clopenthixol is a typical antipsychotic drug of the thioxanthenes class and a racemic mixture of cis and trans isomers. Zuclopenthixol, the pure cis isomer, has been much more widely used. Both drugs are equally effective as antipsychotics and have similar adverse effect profiles, but clopenthixol is half as active on a milligram-to-milligram basis and appears to produce more sedation in comparison.

용도Chlorprothixene has an antipsychotic and sedative action. It has expressed antiemetic activity. It is used in various psychoses, schizophrenia, reactive and neurotic depression with prevalent anxious symptomatology, and in conditions of excitement associated with fear and stress. It may be used in small doses as a sedative agent in neurosis.

상·하류 제품 정보

상류 원료

2-Chloro-9-(3-(dimethylamino)propyl)-th&2-Chlorothioxanthone마그네슘

관련 반응

0건
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화합물 노트

불러오는 중…

이 페이지에서기본 정보이름 및 식별자물성안전 및 규제화학 및 산업관련 반응화합물 노트
안정성
흡습성
InChI
1S/C18H18ClNS/c1-20(2)11-5-7-14-15-6-3-4-8-17(15)21-18-10-9-13(19)12-16(14)18/h3-4,6-10,12H,5,11H2,1-2H3/b14-7-
InChIKey
WSPOMRSOLSGNFJ-AUWJEWJLSA-N
SMILES
S1c2c(cc(cc2)Cl)\C(=C/CCN(C)C)\c3c1cccc3
NIST
Chlorprothixene(113-59-7)
3-클로로프로필(디메틸)아민
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