(1H-indol-5-yl)methanamine

HCID 54791CAS 81881-74-5

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Grundinformationen

Standard-SMILES: NCc1ccc2[nH]ccc2c1
InChIKey: UAYYSAPJTRVEQA-UHFFFAOYSA-N
Summenformel: C9H10N2
Durchschnittliche Molmasse: 146,19 g/mol
Monoisotopische Masse: 146,08439833

Namen und Bezeichner

Bevorzugter Name: (1H-indol-5-yl)methanamine
IUPAC: 1H-indol-5-ylmethanamine
Englischer Name: C-(1H-Indol-5-yl)-methylamine
Summenformel: C9H10N2
Molmasse: 146.19

Namen und Synonyme

(1H-Indol-5-yl)methanamine1H-Indole-5-methanamineRefChem:392744693-668-381881-74-51H-indol-5-ylmethanamine5-(Aminomethyl)indole5-Aminomethyl indole1-(1H-indol-5-yl)methanamineC-(1H-INDOL-5-YL)-METHYLAMINE5-aminomethylindoleINDOLE, 5-(AMINOMETHYL)-

Weitere Namen anzeigen

Indole-5-methanamineINDOLE-5-METHYLAMINE5-(aminomethyl)-indol((Indol-5-yl)Methyl)aMine

(1H-indol-5-yl)methylamineMFCD01719220indol-5-ylmethylamine5-Aminomethyl-1H-indole1H-Indol-5-ylmethylamineSCHEMBL8795681~{H}-indol-5-ylmethanamineSTK501433

Datenbank-Bezeichner

CAS: 81881-74-5
PubChem CID: 54791
DTXSID: DTXSID70231445
ChEMBL: CHEMBL5093963
EC Number: 693-668-3
Nikkaji: J2.662.765F

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,2
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: 114 · 114-122 °C
Siedepunkt: 335.6 · 335.6±17.0 °C(Predicted)
Dichte: 1.199 · 1.199±0.06 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
Aggregatzustand: solid
pka: 17.07 · 17.07±0.30(Predicted)
InChI: InChI=1S/C9H10N2/c10-6-7-1-2-9-8(5-7)3-4-11-9/h1-5,11H,6,10H2
InChIKey: UAYYSAPJTRVEQA-UHFFFAOYSA-N
SMILES: N1C2=C(C=C(CN)C=C2)C=C1

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (95.1%): Causes serious eye irritation [Warning 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+P351+P338, 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 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 Irrit. 2 (95.1%)；STOT SE 3 (100%)

Sicherheitsdaten

wgk: 3
RTECS-Nr.: NL4461500
risk_code: 22-36/37/38
hazard_code: Xn
safety_code: 26-36
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen

Verwenden5-(AMinoMethyl)indole has been used as reactant for preparation of:• and HIV-1 integrase inhibitors targeting the catalytic domain and its ability for interaction with LEDGF/p751•