1-(1H-indol-3-yl)-2-methylpropan-2-amine

HCID 9353CAS 304-53-0

Teilstruktursuche Ähnliche Strukturen suchen

Grundinformationen

Standard-SMILES: CC(C)(N)Cc1c[nH]c2ccccc12
InChIKey: WREHPEFXXFJIIJ-UHFFFAOYSA-N
Summenformel: C12H16N2
Durchschnittliche Molmasse: 188,27 g/mol
Monoisotopische Masse: 188,13134852

Namen und Bezeichner

Bevorzugter Name: 1-(1H-indol-3-yl)-2-methylpropan-2-amine
IUPAC: 1-(1H-indol-3-yl)-2-methylpropan-2-amine
Englischer Name: 1-(Indol-3-yl)-2-methylpropan-2-amine
Summenformel: C12H16N2
Molmasse: 188.27

Namen und Synonyme

1-(1H-indol-3-yl)-2-methylpropan-2-amineRefChem:420065800-136-8304-53-0INDOLE, 3-(2-AMINO-2-METHYLPROPYL)-MFCD01719186a,a-Dimethyltryptaminealpha,alpha-DimethyltryptamineBRN 01278331H-Indole-3-ethanamine, alpha,alpha-dimethyl-Ro 3-1638ADiMT freebase

Weitere Namen anzeigen

α,α-Dimethyltryptamine3-(2-amino-2-methylpropyl)-indol3-(2-Amino-2,2-dimethylethyl)indole1H-Indole-3-ethanamine, α,α-dimethyl-1-(Indol-3-yl)-2-methylpropan-2-amine

alpha,alpha-Dimethyl-1H-indole-3-ethanamine; 1-(1H-Indol-3-yl)-2-methylpropan-2-amine; 3-(2-Amino-2,2-dimethylethyl)indole; alpha,alpha-Dimethyl-3-indoleethanamine; Ro 3-16381H-Indole-3-ethanamine,a,a-dimethyl-5-22-10-00183 (Beilstein Handbook Reference)SCHEMBL4100216SCHEMBL9794857SCHEMBL30354035DTXSID10184481WREHPEFXXFJIIJ-UHFFFAOYSA-N

Datenbank-Bezeichner

CAS: 304-53-0
PubChem CID: 9353
DTXSID: DTXSID10184481
EC Number: 800-136-8

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,2
Polarare Oberfläche (TPSA): 41,8 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 1
Frei drehbare Bindungen: 2
Schwere Atome: 14
Formalladung: 0
Komplexität: 200

Physikochemische Eigenschaften

Schmelzpunkt: 130 · 130-131℃
Siedepunkt: 349 · 349.0±17.0 °C(Predicted)
Dichte: 1.098 · 1.098±0.06 g/cm3(Predicted)
storage temp.: -20 °C · Storage temp. -20°C
Löslichkeit: 3 · MeOH, CHCl3, DMSO
Aggregatzustand: Solid
pka: 17.52 · 17.52±0.30(Predicted)
Farbe: Off-white

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (25%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (50%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (75%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (25%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (50%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 4 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (50%)；Acute Tox. 4 (25%)；Skin Irrit. 2 (50%)；Eye Irrit. 2 (75%)；Acute Tox. 4 (25%)；STOT SE 3 (50%)

Sicherheitsdaten

hazard_class: IRRITANT

Chemie und Industrie

Anwendungen

Verwendenα,α-Dimethyltryptamine is an intermediate in the synthesis of Bucindolol (B689430) which is a high-affinity, competitive beta blocker used in the treatment of congestive heart failure and hypertension.