기본 정보
- 표준 SMILES
NCCc1c[nH]c2ccccc12- InChIKey
APJYDQYYACXCRM-UHFFFAOYSA-N- 분자식
- C10H12N2
- 평균 분자량
- 160.22 g/mol
- 단동위원소 질량
- 160.10004838
개요
Tryptamine is an aminoalkylindole consisting of indole having a 2-aminoethyl group at the 3-position. It has a role as a mouse metabolite, a plant metabolite and a human metabolite. It is a member of tryptamines, an aminoalkylindole, an indole alkaloid and an aralkylamino compound. It is a conjugate base of a tryptaminium.
이름 및 식별자
- 우선 이름
- Tryptamine
- IUPAC
- 2-(1H-indol-3-yl)ethanamine
- 현지명
- 트립타민
- 영어명
- Tryptamine
- 분자식
- C10H12N2
- 분자량
- 160.22
이름 및 동의어
이름 더 보기
데이터베이스 식별자
- CAS
61-54-1- PubChem CID
- 1150
- DTXSID
DTXSID2075340- ChEMBL
CHEMBL6640- ChEBI
CHEBI:16765- UNII
- 422ZU9N5TV
- EC Number
- 200-510-5
- Nikkaji
- J4.816J
물성
구조 계산 물성
- XLogP
- 1.6
- 극성 표면적
- 41.8 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 1
- 회전 가능 결합 수
- 2
- 무거운 원자 수
- 12
- 형식 전하
- 0
- 복잡도
- 147
실험 및 물리화학적 성질
Drugs
DEA NFLIS-Drug Category -> Tryptamines
Pharmaceuticals -> Listed in ZINC15
Collision Cross Section
128.42 Ų [M+H]+ [CCS Type: DT; Method: stepped-field]
131.55 Ų [M-H]- [CCS Type: DT; Method: single field calibrated with Agilent tune mix (Agilent)]
137.97 Ų [M+K]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
124.4 Ų [M+H-H2O]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
127.6 Ų [M+H]+
물리화학적 성질
- 녹는점
- 113 · 113-116 °C (lit.)
- 끓는 점
- 137 °C/0.15 · 137 °C/0.15 mmHg (lit.)
- 밀도
- 0.9787 · 0.9787 (rough estimate)
- 굴절률
- 1.621 · 1.6210 (estimate)
- 인화점
- 185 °C · 185 °C
- 저장 조건
- 2 · 2-8°C
- 용해도
- 20 °C에서 · 물: 20°C에서 용해성 1g/L
- 산도 계수 (pKa)
- 10.2 · 10.2(at 25℃)
- 물리적 상태
- 수정 같은
- 색상
- 하얀색
- 수소이온지수(pH)
- 11.07 · 11.07 (10g/l, H2O, 24.7℃)
- 수용성
- 무시할 만한
- Merck
- 14 · 14,9796
- BRN
- 125513 · 125513
- 주요 응용
- 청소용품화장품음식 및 음료개인 위생 관리
- InChI
- 1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2
- InChIKey
- APJYDQYYACXCRM-UHFFFAOYSA-N
- SMILES
- NCCc1c[nH]c2ccccc12
- NIST
- 1 H-Indole-3-ethanamine · 1H-Indole-3-ethanamine(61-54-1)
- EPA
- Tryptamine (61-54-1)
화학적 성질
Tryptamine is a biogenic imine derived from the decarboxylation of tryptophan. It is a white to orange crystalline Powder, melting point 118°C (decomposition at 145-146°C). Soluble in ethanol and acetone, almost insoluble in ether, benzene, chloroform and water.
안전 및 규제
GHS 분류
GHS Classification
This chemical does not meet GHS hazard criteria for 1.9% (1 of 52) of reports.
Warning
H315 (96.2%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 52 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Regulatory Information
Status: Active Update: 29-09-2014 https://echa.europa.eu/registration-dossier/-/registered-dossier/12803
1H-Indole-3-ethanamine: Does not have an individual approval but may be used under an appropriate group standard
안전 데이터
- wgk
- 3
- rtecs
- NL4020000
- HS 번호
- 29339990
- risk_code
- 20/21/22-36/37/38-41-37/38-22
- hazard_code
- Xi
- safety_code
- 24/25-36/37/39-36-26
- 위험 등급
- IRRITANT
- 기존화학 물질
- KE-01371
- F 고인화성물질
- 8-23
- Hazard Classifications
- Acute Tox. 4 OralEye Dam. 1Skin Sens. 1A
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
약리 정보
응용 분야
개요Tryptamine is an indole alkaloid and intermediate in the biosynthesis of serotonin and the phytohormone melatonin in plants. It increases the levels of the terpenoid indole alkaloids ajmalicine, strictosidine, and catharanthine in cultures of C. roseus. Tryptamine is also a product of tryptophan metabolism in mammals. Tryptamine derivatives have been synthetically produced as hallucinogenic drugs of abuse that act on the serotonergic system.
용도Tryptamine is a monoamine alkaloid found in plants. Tryptamine is commonly used in the preparation of biologically active compounds such as neurotransmitters and psychedelics.
일반 설명Tryptamines which are usually found in plants, fungi, animals, etc. are categorized under the monoamine alkaloids class of compounds.
제조 방법
Tryptamine, a monoamine alkaloid containing an indole ring structure is derived by the decarboxylation of amino acid tryptophan.The synthesis of tryptamines is typically conducted following a classic route starting with a Mannich reaction of an indole heterocycle, followed by quaternization of the amine, nucleophilic substitution with highly toxic cyanide and final reduction.
상·하류 제품 정보
상류 원료
하류 제품
공급사50 곳
추가 설명
정의ChEBI: Tryptamine is an aminoalkylindole consisting of indole having a 2-aminoethyl group at the 3-position. It has a role as a human metabolite, a plant metabolite and a mouse metabolite. It is an aminoalkylindole, an indole alkaloid, an aralkylamino compound and a member of tryptamines. It is a conjugate base of a tryptaminium.
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