Tetrahydro-beta-carboline

HCID 107838CAS 16502-01-5

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Grundinformationen

Standard-SMILES: c1ccc2c3c([nH]c2c1)CNCC3
InChIKey: CFTOTSJVQRFXOF-UHFFFAOYSA-N
Summenformel: C11H12N2
Durchschnittliche Molmasse: 172,23 g/mol
Monoisotopische Masse: 172,10004838

Überblick

2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is a member of beta-carbolines.

Namen und Bezeichner

Bevorzugter Name: Tetrahydro-beta-carboline
IUPAC: 2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
Englischer Name: 1,2,3,4-Tetrahydro-9H-pyrido[3,4-b]indole
Summenformel: C11H12N2
Molmasse: 172.23

Namen und Synonyme

16502-01-5Tryptoline2,3,4,9-tetrahydro-1H-Pyrido[3,4-b]indoleTetrahydronorharmaneTetrahydro-beta-carbolineTriptolineDTXSID1016783565027TMI0H9H-1,2,3,4-Tetrahydropyrido(3,4-b)indole2,3,4,9-Tetrahydro-1H-pyrido(3,4-b)indoleRefChem:900687DTXCID6090326

Weitere Namen anzeigen

Tetrahydro-β-carbolineTetrahydro-β-carboline1,2,3,4-Tetrahydro-β-carboline4-B]INDOLENoreleaginine

THbetaCNoreleagnine1,2,3,4-Tetrahydro-9H-pyrido[3,4-b]indole1,2,3,4-Tetrahydro-beta-carbolineTetrahydronorharmanMFCD00004954THBC1H-Pyrido[3,4-b]indole, 2,3,4,9-tetrahydro-

Datenbank-Bezeichner

CAS: 16502-01-5
PubChem CID: 107838
DTXSID: DTXSID10167835
ChEMBL: CHEMBL269236
ChEBI: CHEBI:92568
UNII: 65027TMI0H
EC Number: 627-873-6
Nikkaji: J24.851G

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,5
Polarare Oberfläche (TPSA): 27,8 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 1
Frei drehbare Bindungen: 0
Schwere Atome: 13
Formalladung: 0
Komplexität: 193

Experimentelle und physikochemische Eigenschaften

SpringerMaterials Properties15N nuclear magnetic resonance spectrum

Solubility>25.8 [ug/mL] (The mean of the results at pH 7.4)

Physical DescriptionSolid

Physikochemische Eigenschaften

Schmelzpunkt: 206 · 206-208 °C(lit.)
Siedepunkt: 351.6 · 351.6±32.0 °C(Predicted)
Dichte: 1.189 · 1.189±0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
Löslichkeit: 10 mg/mL · 10mg/mL in 1N Ammonium Hydroxide in Methanol, DMSO
pka: 17.78 · 17.78±0.20(Predicted)
Aggregatzustand: Powder or Crystals
Farbe: White to slightly yellow
InChI: InChI=1S/C11H12N2/c1-2-4-10-8(3-1)9-5-6-12-7-11(9)13-10/h1-4,12-13H,5-7H2
InChIKey: CFTOTSJVQRFXOF-UHFFFAOYSA-N
SMILES: N1C2=C(C=CC=C2)C2CCNCC1=2
LogP: 1.816 · 1.816 (est)
CAS Datenbank: 16502 · 16502-01-5(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H315 (97.6%): 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 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (97.6%)

Sicherheitsdaten

wgk: 3
hs_code: 29339900
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
hazard_class: IRRITANT
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Pharmakologische Informationen

MeSH Pharmacological ClassificationToxic substances from microorganisms, plants or animals that interfere with the functions of the nervous system. Most venoms contain neurotoxic substances. Myotoxins are included in this concept.