5-Methoxy-N,N-dimethyl-1H-indole-3-methanamine

HCID 27965CAS 16620-52-3

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Grundinformationen

Standard-SMILES: COc1ccc2[nH]cc(CN(C)C)c2c1
InChIKey: GOERTRUXQHDLHC-UHFFFAOYSA-N
Summenformel: C12H16N2O
Durchschnittliche Molmasse: 204,27 g/mol
Monoisotopische Masse: 204,12626313

Überblick

5-Methoxygramine has been reported in Phalaris aquatica with data available.

Namen und Bezeichner

Bevorzugter Name: 5-Methoxy-N,N-dimethyl-1H-indole-3-methanamine
IUPAC: 1-(5-methoxy-1H-indol-3-yl)-N,N-dimethylmethanamine
Englischer Name: 5-Methoxygramine
Summenformel: C12H16N2O
Molmasse: 204.27

Namen und Synonyme

5-Methoxygramine16620-52-31-(5-methoxy-1H-indol-3-yl)-N,N-dimethylmethanamineMethoxygramine1H-Indole-3-methanamine, 5-methoxy-N,N-dimethyl-J6ZN008RY8INDOLE, 3-((DIMETHYLAMINO)METHYL)-5-METHOXY-5-METHOXY-N,N-DIMETHYL-1H-INDOLE-3-METHANAMINENSC-88885DTXSID30168081Indole, 3-[(dimethylamino)methyl]-5-methoxy-RefChem:536729

Weitere Namen anzeigen

5-methoxy-3-(dimethylaminomethyl)indoleNSC 88885TIMTEC-BB SBB0035095-METHOXYGRAMINE 99%5-Methoxygramine,99%3-ETHYL-1H-PYRAZOL-5-AMINE HCL2-dimethylaminomethyl-5-methoxyindole3-(DIMETHYLAMINOMETHYL)-5-METHOXY-INDOLE

DTXCID2090572240-669-83-Dimethylaminomethyl-5-methoxyindole[(5-methoxy-1H-indol-3-yl)methyl]dimethylamineMFCD000056303-(Dimethylaminomethyl)-5-methoxyindoleN-[(5-Methoxy-1H-indol-3-yl)methyl]-N,N-dimethylamine1-(5-Methoxy-1h-Indol-3-Yl)-N,N-Dimethyl-Methanamine

Datenbank-Bezeichner

CAS: 16620-52-3
PubChem CID: 27965
DTXSID: DTXSID30168081
ChEMBL: CHEMBL3769622
UNII: J6ZN008RY8
EC Number: 240-669-8
Nikkaji: J15.685J

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,9
Polarare Oberfläche (TPSA): 28,3 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 3
Schwere Atome: 15
Formalladung: 0
Komplexität: 208

Physikochemische Eigenschaften

Schmelzpunkt: 123 · 123-126 °C (lit.)
Siedepunkt: 342.77 °C · 342.77°C (rough estimate)
Dichte: 1.0565 · 1.0565 (rough estimate)
Brechungsindex: 1.6 · 1.6000 (estimate)
storage temp.: Refrigerator (+4°C)
pka: 16.7 · 16.70±0.30(Predicted)
BRN: 170533 · 170533
InChI: 1S/C12H16N2O/c1-14(2)8-9-7-13-12-5-4-10(15-3)6-11(9)12/h4-7,13H,8H2,1-3H3
InChIKey: GOERTRUXQHDLHC-UHFFFAOYSA-N
SMILES: COc1ccc2[nH]cc(CN(C)C)c2c1
CAS Datenbank: 16620 · 16620-52-3(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P260, P264, P270, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P330, P363, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Sicherheitsdaten

F: 10
wgk: 3
hs_code: 29339900
RTECS-Nr.: NL7700000
risk_code: 34-22
Toxizität: mouse,LD50,intraperitoneal,130mg/kg (130mg/kg),Psychopharmacologia Vol. 16, Pg. 385, 1970.
hazard_code: C,Xi
safety_code: 22-24/25
Speicherklasse: 11 - Combustible Solids

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwenden• ;Reactant for preparation of dopamine D2 receptor antagonists1• ;Reactant for asymmetric preparation of ethenyl(tetrahydro)carbazoledicarboxylates via gold(I)-catalyzed intramolecular Friedel-Crafts allylic alkylation reaction2• ;Reactant for preparation of N-substituted 3-aryl-8-azabicyclo[3.2.1]octan-3-ols as dopamine D2-like receptor ligands3• ;Reactant for preparation of substituted N-trimethoxybenzoyl indoles, indolines, and a tetrahydroquinoline via N-aroylation with trimethoxybenzoyl chloride or anhydride as antitubulin agents4• ;Reactant for preparation of in