3-(2-메틸아미노에틸)인돌

Methyltryptamine

HCID 6088CAS 61-49-4

기본 정보

표준 SMILES: CNCCc1c[nH]c2ccccc12
InChIKey: NCIKQJBVUNUXLW-UHFFFAOYSA-N
분자식: C11H14N2
평균 분자량: 174.24 g/mol
단동위원소 질량: 174.11569845

개요

N-methyltryptamine is a member of tryptamines and a tryptamine alkaloid. It has a role as a metabolite. It is functionally related to a tryptamine. It is a conjugate base of a N-methyltryptaminium.

이름 및 식별자

우선 이름: Methyltryptamine
IUPAC: 2-(1H-indol-3-yl)-N-methylethanamine
현지명: 3-(2-메틸아미노에틸)인돌
영어명: 3-(2-Methylaminoethyl)indole
분자식: C11H14N2
분자량: 174.24

이름 및 동의어

N-Methyltryptamine61-49-4DipterineN-MonomethyltryptamineMethyltryptamine1H-Indole-3-ethanamine, N-methyl-N-methyl-1H-indole-3-ethanamineINDOLE, 3-(2-(METHYLAMINO)ETHYL)-6FRL4L3Z7VCHEBI:28136DTXSID70209846[2-(1H-indol-3-yl)ethyl](methyl)amine

이름 더 보기

3-(2-메틸아미노에틸)인돌NMTdl-MethyltryptamineNb-MethyltryptamineN10-Methyltryptamine

(2-(1H-indol-3-yl)ethyl)(methyl)amineRefChem:163912DTXCID20132337200-507-93-(2-Methylaminoethyl)indole2-(1H-Indol-3-yl)-N-methylethanamineN-OMEGA-METHYLTRYPTAMINE3-(2-(Methylamino)ethyl)indole

데이터베이스 식별자

CAS: 61-49-4
PubChem CID: 6088
DTXSID: DTXSID70209846
ChEMBL: CHEMBL348588
ChEBI: CHEBI:28136
UNII: 6FRL4L3Z7V
EC Number: 200-507-9
Nikkaji: J213.548E

물성

구조 계산 물성

XLogP: 2.1
극성 표면적: 27.8 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 1
회전 가능 결합 수: 3
무거운 원자 수: 13
형식 전하: 0
복잡도: 158

실험 및 물리화학적 성질

DrugsDEA NFLIS-Drug Category -> Tryptamines

Solubility>26.1 [ug/mL] (The mean of the results at pH 7.4)

Melting Point87 - 89 °C

Physical DescriptionSolid

Collision Cross Section · 2건

142.5 Å² [M+H]+ [CCS Type: DT; Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]

142.8 Å² [M+H]+

물리화학적 성질

녹는점: 87 · 87-89 °C(lit.)
끓는 점: 295.23 °C · 295.23°C (rough estimate)
밀도: 0.9649 · 0.9649 (rough estimate)
굴절률: 1.621 · 1.6210 (estimate)
저장 조건: -20 °C · -20°C
용해도: 11 mg/ml; · DMF: 11 mg/ml; DMSO: 5 mg/ml; Ethanol: 20 mg/ml; Ethanol:PBS(pH 7.2) (1:1): 0.5 mg/ml; Methanol: 1 mg/ml
물리적 상태: 반짝이는 결정성 분말 또는 플레이크
산도 계수 (pKa): 17.26 · 17.26±0.30(Predicted)
색상: 흰색에서 황백색까지
InChI: InChI=1S/C11H14N2/c1-12-7-6-9-8-13-11-5-3-2-4-10(9)11/h2-5,8,12-13H,6-7H2,1H3
InChIKey: NCIKQJBVUNUXLW-UHFFFAOYSA-N
SMILES: N1C2=C(C=CC=C2)C(CCNC)=C1
NIST: 1 H-Indole-3-ethanamine, · 1H-Indole-3-ethanamine, N-methyl-(61-49-4)

화학적 성질

white to off-white shiny cryst. powder or flakes

안전 및 규제

안전 데이터

wgk: 3
rtecs: NM0450000
HS 번호: 29339980
safety_code: 24/25
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

약리 정보

Metabolite PathwaysTryptophan metabolism

응용 분야 · 1건

용도Reactant for preparation of:• ;Manzamine analogues for the control of neuroinflammation and cerebral infections1• ;Serotonin 4 receptors (5-HT4) receptor agonists2• ;A sulful-containing indole alkaloid, glypetelotine3• ;Selective inhibitors of cyclin dependent kinase (CDK4)4• ;Antagonist of the human tachykinin NK-2 receptor5• ;Inhibitors of the tyrosine-specific protein kinase pp60c-src SH2 Domain6