(1H-indol-4-yl)methanamine

HCID 280302CAS 3468-18-6

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Grundinformationen

Standard-SMILES: NCc1cccc2[nH]ccc12
InChIKey: FFBWKPKOXRMLNP-UHFFFAOYSA-N
Summenformel: C9H10N2
Durchschnittliche Molmasse: 146,19 g/mol
Monoisotopische Masse: 146,08439833

Namen und Bezeichner

Bevorzugter Name: (1H-indol-4-yl)methanamine
IUPAC: 1H-indol-4-ylmethanamine
Englischer Name: 4-Aminomethylindole
Summenformel: C9H10N2
Molmasse: 146.19

Namen und Synonyme

(1H-Indol-4-yl)methanamineRefChem:392743663-726-24-Aminomethylindole3468-18-61H-indol-4-ylmethanamine1h-indole-4-methanamine4-(Aminomethyl)indole1-(1H-indol-4-yl)methanamine(1H-Indol-4-ylmethyl)amineMFCD04973297(1H-Indol-4-ymetyl)amine

Weitere Namen anzeigen

NSC 131886CHEMBRDG-BB 4003293INDOLE-4-METHYLAMINE4-(Aminomethyl)indole 95%

4-(aminomethyl)-indole4-(Aminomethyl)indole, 95%c-(1h-indol-4-yl)methylamineC-(1H-Indol-4-yl)-methylamineAS-39487SY027224EN300-3330611H-indol

Datenbank-Bezeichner

CAS: 3468-18-6
PubChem CID: 280302
DTXSID: DTXSID00299654
ChEBI: CHEBI:187682
EC Number: 663-726-2
Nikkaji: J3.102.583D

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,9
Polarare Oberfläche (TPSA): 41,8 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 1
Frei drehbare Bindungen: 1
Schwere Atome: 11
Formalladung: 0
Komplexität: 136

Physikochemische Eigenschaften

Schmelzpunkt: 132 ℃ · 132℃
Siedepunkt: 335.6 · 335.6±17.0 °C(Predicted)
Dichte: 1.199 · 1.199
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
Löslichkeit: Soluble in ethanol, dimethyl sulfoxide and dimethyl formamide.
pka: 17.21 · 17.21±0.30(Predicted)
Aggregatzustand: A crystalline solid
InChI: 1S/C9H10N2/c10-6-7-2-1-3-9-8(7)4-5-11-9/h1-5,11H,6,10H2
InChIKey: FFBWKPKOXRMLNP-UHFFFAOYSA-N
SMILES: NCc1cccc2[nH]ccc12

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation]；H335 (100%): 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+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 41 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 (100%)；Skin Irrit. 2 (100%)；Eye Dam. 1 (100%)；STOT SE 3 (100%)

Sicherheitsdaten

wgk: WGK 3
hs_code: 2933998090
risk_code: 36/37/38-41-37/38-22
hazard_code: Xi,Xn
safety_code: 26-36/37/39
hazard_class: IRRITANT
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Acute Tox. 4 OralEye Dam. 1Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen

Beschreibung4-Aminomethylindole is a synthetic intermediate useful for pharmaceutical synthesis.

VerwendenReactant for preparation of dopamine receptor antagonists 1 Reactant for preparation of high-affinity ligands to α2δ subunit of voltage-gated calcium channels 2