기본 정보
- 표준 SMILES
NCCc1c[nH]c2ccc(O)cc12- InChIKey
QZAYGJVTTNCVMB-UHFFFAOYSA-N- 분자식
- C10H12N2O
- 평균 분자량
- 176.21 g/mol
- 단동위원소 질량
- 176.094963
개요
Serotonin is a primary amino compound that is the 5-hydroxy derivative of tryptamine. It has a role as a neurotransmitter, a mouse metabolite and a human metabolite. It is a monoamine molecular messenger, a member of tryptamines, a member of phenols, a primary amino compound and a member of hydroxyindoles. It is functionally related to a tryptamine. It is a conjugate base of a serotonin(1+).
이름 및 식별자
- 우선 이름
- Serotonin
- IUPAC
- 3-(2-aminoethyl)-1H-indol-5-ol
- 영어명
- 5-Hydroxytryptamine
- 분자식
- C10H12N2O
- 분자량
- 176.22
이름 및 동의어
이름 더 보기
데이터베이스 식별자
- CAS
50-67-9- PubChem CID
- 5202
- DTXSID
DTXSID8075330- ChEMBL
CHEMBL39- ChEBI
CHEBI:28790- UNII
- 333DO1RDJY
- EC Number
- 200-058-9
- Nikkaji
- J4.107F
물성
구조 계산 물성
- XLogP
- 0.2
- 극성 표면적
- 62 Ų
- 수소 결합 공여자 수
- 3
- 수소 결합 수용자 수
- 2
- 회전 가능 결합 수
- 2
- 무거운 원자 수
- 13
- 형식 전하
- 0
- 복잡도
- 174
실험 및 물리화학적 성질
Ionization Efficiency
Positive
2.35
2.7
Agilent XCT
Electrospray ionization
formic acid (5.3nM)
Collision Cross Section
150.8 Ų [M+Na]+ [CCS Type: DT; Method: stepped-field]
146.9 Ų [M+Na]+ [CCS Type: DT; Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]
135.85 Ų [M-H]- [CCS Type: DT; Method: single field calibrated with Agilent tune mix (Agilent)]
139.08 Ų [M+Na]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
149.8 Ų [M+Na]+
물리화학적 성질
- 녹는점
- 167.5 °C · 167.5 °C
- 끓는 점
- 307.83 °C · 307.83°C (rough estimate)
- 밀도
- 1.1102 · 1.1102 (rough estimate)
- 굴절률
- 1.711 · 1.7110 (estimate)
- 저장 조건
- 2 · 2-8°C
- 용해도
- 클로로포름(약간 용해됨), DMSO(약간 용해됨), 메탄올(약간 용해됨)
- 산도 계수 (pKa)
- 9.8 · 9.8(at 25℃)
- 물리적 상태
- Solid
- 색상
- White to off-white
- BRN
- 143524 · 143524
- 안정성
- 흡습성
- InChI
- InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2
- InChIKey
- QZAYGJVTTNCVMB-UHFFFAOYSA-N
- SMILES
- N1C2=C(C=C(O)C=C2)C(CCN)=C1
- EPA
- Serotonin (50-67-9)
안전 및 규제
GHS 분류
GHS Classification
Danger
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
P203, P264, P270, P280, P301+P316, P318, P321, P330, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 67 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
안전 데이터
- wgk
- 3
- ridadr
- UN 2811 6.1 / PGIII
- risk_code
- 63-25
- hazard_code
- T
- safety_code
- 36/37-45
- 위험 등급
- IRRITANT
- Hazard Classifications
- Acute Tox. 3 OralRepr. 2
- 스토리지 클래스
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
화학 및 산업
약리 정보
응용 분야
개요Serotonin is the baby boomer of neurotransmitters: It was identified in the late 1940s, its adolescence was troubled and turbulent, it made the drug scene in the 1960s, and it nearly died of an overdose in the early 1970s. At one point, the remark was made that serotonin doesn't do anything. On reaching its middle years, serotonin has matured and become an important topic of study, a household name, and more complicated than ever. Serotonin has been associated with, among other things, anxiety, depression, schizophrenia, drug abuse, sleep, dreaming, hallucinogenic activity, headache, cardiovascular disorders, and appetite control, and it is now dabbling in acupuncture and transcendental meditation. Serotonin was independently identified in the late 1940s by two groups of investigators: In the United States, it was called serotonin, whereas in Italy, it was called enteramine. Its total synthesis in the early 1950s confirmed that both substances were 5-hydroxytryptamine (5-HT ). Serotonin (5-HT ) was detected in numerous plant and animal species and, in the mid-1950s, was identified in the central nervous system (CNS) of animals. A neurotransmitter role was subsequently proposed for this substance. Later, 5-HT was implicated in a variety of central and peripheral physiologic actions. It seemed to be involved in vasoconstriction and vasodilation, regulation of body temperature, sleep, and hormonal regulation, and evidence suggested that it might be involved in depression. The structural similarity between 5-HT and the then recently discovered hallucinogenic agent (+)-lysergic acid diethylamide (LSD) intrigued investigators. This observation led to speculation that 5-HT might be involved in the mechanism of action of psychoactive substances and that it might play a seminal role in various mental disorders.
용도neurotransmitter
상·하류 제품 정보
하류 제품
공급사50 곳
추가 설명
정의ChEBI: A primary amino compound that is the 5-hydroxy derivative of tryptamine.
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