5-Amino-1,2,3,4-tetrahydroisoquinoline

HCID 16217499CAS 115955-90-3

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Grundinformationen

Standard-SMILES: Nc1cccc2c1CCNC2
InChIKey: ZSHCQIHYOFRGNI-UHFFFAOYSA-N
Summenformel: C9H12N2
Durchschnittliche Molmasse: 148,2 g/mol
Monoisotopische Masse: 148,10004838

Namen und Bezeichner

Bevorzugter Name: 5-Amino-1,2,3,4-tetrahydroisoquinoline
IUPAC: 1,2,3,4-tetrahydroisoquinolin-5-amine
Englischer Name: 8-Bromo-2,3,4,9-tetrahydrocarbazol-1-one
Summenformel: C9H12N2
Molmasse: 148.21

Namen und Synonyme

5-Amino-1,2,3,4-tetrahydroisoquinolineRefChem:531925626-964-81,2,3,4-Tetrahydroisoquinolin-5-amine115955-90-31,2,3,4-TETRAHYDRO-ISOQUINOLIN-5-YLAMINEMFCD026841855-ISOQUINOLINAMINE, 1,2,3,4-TETRAHYDRO-CHEMBL32376245-1,2,3,4-tetrahydroisoquinolylamine1,2,3,4-Tetrahydro-5-aminoisoquinolineSCHEMBL329571

Weitere Namen anzeigen

5-Aminotetrahydroisoquinoline5-Amino-1,2,3,4-terahydroisoquinoline8-Bromo-2,3,4,9-tetrahydrocarbazol-1-one5-Amino-1,2,3,4-tetrahydroisoquinoline 98%1,2,3,4-TETRAHYDRO-5-AMINOISOQUINOLINE,98%

SCHEMBL586954SCHEMBL29771844DTXSID50584421ZSHCQIHYOFRGNI-UHFFFAOYSA-NBDBM50008914SBB051997AKOS006348055AB12578

Datenbank-Bezeichner

CAS: 115955-90-3
PubChem CID: 16217499
DTXSID: DTXSID50584421
ChEMBL: CHEMBL3237624
EC Number: 626-964-8

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,6
Polarare Oberfläche (TPSA): 38,1 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 0
Schwere Atome: 11
Formalladung: 0
Komplexität: 136

Physikochemische Eigenschaften

Schmelzpunkt: 150 · 150-155 °C (lit.)
Siedepunkt: 309.5 · 309.5±42.0 °C(Predicted)
Dichte: 1.101 · 1.101±0.06 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
pka: 9.57 · 9.57±0.20(Predicted)
InChI: 1S/C9H12N2/c10-9-3-1-2-7-6-11-5-4-8(7)9/h1-3,11H,4-6,10H2
InChIKey: ZSHCQIHYOFRGNI-UHFFFAOYSA-N
SMILES: Nc1cccc2CNCCc12

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

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

Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Sicherheitsdaten

wgk: 3
hs_code: 2933499090
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen

Verwenden1,2,3,4-Tetrahydroisoquinolin-5-amine is used in preparation Quinolinyl and Quinazolinyl Benzenesulfamides and analogs as ectonucleotide ENPP-1 inhibitors as antitumor antiviral.