기본 정보
- CAS
1019-45-0- 표준 SMILES
COc1ccc2[nH]cc(CCN(C)C)c2c1- InChIKey
ZSTKHSQDNIGFLM-UHFFFAOYSA-N- 분자식
- C13H18N2O
- 평균 분자량
- 218.29 g/mol
- 단동위원소 질량
- 218.1419132
개요
5-methoxy-N,N-dimethyltryptamine is a tryptamine alkaloid that is N,N-dimethyltryptamine substituted by a methoxy group at position 5. It has a role as a hallucinogen and a plant metabolite. It is an aromatic ether, a tryptamine alkaloid and a tertiary amino compound. It is functionally related to a bufotenin.
이름 및 식별자
- 우선 이름
- O-Methylbufotenine
- IUPAC
- 2-(5-methoxy-1H-indol-3-yl)-N,N-dimethylethanamine
- 현지명
- N,N-디메틸-5-메톡시트립타민
- 영어명
- N,N-Dimethyl-5-methoxytryptamine
- 분자식
- C13H18N2O
- 분자량
- 218.29
이름 및 동의어
5-Methoxy-N,N-dimethyltryptamineN,N-Dimethyl-5-methoxytryptamine1019-45-0O-Methylbufotenine5-MeO-DMTMeODMTMethylbufotenineBufotenine, O-methyl-3-(2-Dimethylaminoethyl)-5-methoxyindole2-(5-Methoxy-1H-indol-3-yl)-N,N-dimethylethanamine1H-Indole-3-ethanamine, 5-methoxy-N,N-dimethyl-CT 4334
이름 더 보기
N,N-디메틸-5-메톡시트립타민5-Methoxydimethyltryptaminect43345-OME-DMT5-METHOXY-DMTMethoxybufotenin
5-Methoxy-N,N-dimethyl-1H-indole-3-ethanamineNSC 88624EINECS 213-813-2NSC-886245-Methoxy-N,N-dimethyl-1H-indole-3-ethylamine3-(2-(N,N-Dimethyl)aminoethyl)-5-methoxyindoleBRN 0164771INDOLE, 3-(2-(N,N-DIMETHYLAMINO)ETHYL)-5-METHOXY-
데이터베이스 식별자
- CAS
1019-45-0- PubChem CID
- 1832
- DTXSID
DTXSID70144324- ChEMBL
물성
구조 계산 물성
- XLogP
- 1.5
- 극성 표면적
- 28.3 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 2
- 회전 가능 결합 수
- 4
- 무거운 원자 수
- 16
- 형식 전하
- 0
- 복잡도
- 220
실험 및 물리화학적 성질
Drugs
DEA Schedule I Controlled Substance -> Hallucinogenic substances
Pharmaceuticals -> Synthetic Cannabinoids or Psychoactive Compounds
Pharmaceuticals -> Listed in ZINC15
Solubility>32.7 [ug/mL] (The mean of the results at pH 7.4)
Human DrugsBreast Feeding; Lactation; Milk, Human; Hallucinogens; Serotonin Antagonists
Physical DescriptionSolid
Collision Cross Section
153.76 Ų [M-H]- [CCS Type: DT; Method: single field calibrated with Agilent tune mix (Agilent)]
150.3 Ų [M+H]+ [CCS Type: TW; Method: Major Mix IMS/Tof Calibration Kit (Waters)]
물리화학적 성질
- 녹는점
- 69 °C · 69 °C
- 끓는 점
- 358.99 °C · 358.99°C (rough estimate)
- 밀도
- 1.0346 · 1.0346 (rough estimate)
- 굴절률
- 1.645 · 1.6450 (estimate)
- 저장 조건
- 0 · 0-6°C
- 용해도
- 클로로포름(약간 용해됨), 메탄올(약간 용해됨)
- 산도 계수 (pKa)
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Warning
H332 (95.1%): Harmful if inhaled [Warning Acute toxicity, inhalation]
P261, P271, P304+P340, and P317 (click each P-code to see the statement)
Aggregated GHS information provided per 41 reports by companies from 4 notifications to the ECHA C&L Inventory.
유해성 정보
Regulatory InformationDEA schedule I controlled substance
Hazard Classes and CategoriesAcute Tox. 4 (95.1%)
독성 정보
Effects During Pregnancy and Lactation◉ Summary of Use during Lactation
안전 데이터
- wgk
- WGK 2
- rtecs
- NL7380000
- ridadr
- UN1230 - class 3 - PG 2 - Methanol, solution
- HS 번호
- 29339980
- risk_code
- 20-34-43-21/22
- hazard_code
- C,Xn
- safety_code
- 22-26-28A-36/37/39-45-36-24/25
- Hazard Classifications
- Acute Tox. 3 DermalAcute Tox. 3 InhalationAcute Tox. 3 OralFlam. Liq. 2STOT SE 1
- 스토리지 클래스
- 3 - Flammable liquids
화학 및 산업
약리 정보
Metabolism/MetabolitesN,n-dimethyl-5-methoxytryptamine has known human metabolites that include Bufotenine.
Cellular LocationsMembrane
응용 분야
개요Obtained from Desmodium pulchellum Benth ex Baker, and also from Phalaris tuberosa L., this indole alkaloid is best crystallized from Et20-light petroleum when it yields colourless rectangular plates. It is optically inactive and the ultraviolet spectrum has absorption maxima at 224, 277 and 296 mil. It forms a crystalline picrate as orange-yellow needles, m.p. 176-7°C and the methiodide, m.p. 181-2°C.
용도Hallucinogen; non-selective serotonin receptor agonist
추가 설명
정의ChEBI: A tryptamine alkaloid that is N,N-dimethyltryptamine substituted by a methoxy group at position 5.
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