2,3,4,9-Tetrahydro-1H-beta-carboline-3-carboxylic acid methyl ester

HCID 177728CAS 16253-64-8

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Grundinformationen

Standard-SMILES: COC(=O)C1Cc2c([nH]c3ccccc23)CN1
InChIKey: QZGCHMZBGHVZFB-UHFFFAOYSA-N
Summenformel: C13H14N2O2
Durchschnittliche Molmasse: 230,26 g/mol
Monoisotopische Masse: 230,10552769

Namen und Bezeichner

Bevorzugter Name: 2,3,4,9-Tetrahydro-1H-beta-carboline-3-carboxylic acid methyl ester
IUPAC: methyl 2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
Englischer Name: 2,3,4,9-TETRAHYDRO-1H-B-CARBOLINE-3-CARBOXYLIC ACID METHYL ESTER
Summenformel: C13H14N2O2
Molmasse: 230.26

Namen und Synonyme

2,3,4,9-Tetrahydro-1H-beta-carboline-3-carboxylic acid methyl esterRefChem:441712801-613-316253-64-8methyl 2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate2,3,4,9-Tetrahydro-1H-b-carboline-3-carboxylic acid methyl esterMethyl 2,3,4,9-tetrahydro-1H-beta-carboline-3-carboxylateMFCD00642923METHYL 1H,2H,3H,4H,9H-PYRIDO[3,4-B]INDOLE-3-CARBOXYLATE(+/-)-Methyl 1,2,3,4-Tetrahydro-beta-carboline-3-carboxylateMethyl2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylateChemDiv1_000390

Weitere Namen anzeigen

SMR000019205STOCK1N-27701.beta.-Carbocin-3-carboxylic acid, methyl(ester)(±)-Methyl 1,2,3,4-Tetrahydro-β-carboline-3-carboxylate2,3,4,9-TETRAHYDRO-1H-B-CARBOLINE-3-CARBOXYLIC ACID METHmethyl 2,3,4,9-tetrahydro-1H-pyrido[5,4-b]indole-3-carboxylate

MLS000084859CHEMBL358326SCHEMBL1491317SCHEMBL19161142SCHEMBL30148072HMS588B16(S)-2,3,4,9-Tetrahydro-1H-pyridol[3,4-b]-3-indolecarboxylic acid methyl esterDTXSID901357233

Datenbank-Bezeichner

CAS: 16253-64-8
PubChem CID: 177728
DTXSID: DTXSID901357233
ChEMBL: CHEMBL358326
EC Number: 801-613-3

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,4
Polarare Oberfläche (TPSA): 54,1 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 2
Schwere Atome: 17
Formalladung: 0
Komplexität: 308

Physikochemische Eigenschaften

Schmelzpunkt: 190 · 190-192 °C (decomp)
Siedepunkt: 401.9 · 401.9±45.0 °C(Predicted)
Dichte: 1.262 · 1.262±0.06 g/cm3(Predicted)
pka: 17.21 · 17.21±0.40(Predicted)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Sicherheitsdaten

Alarmwort: Warnung
Gefahrenhinweise: Code Gefahrenhinweise Gefahrenklasse Abteilung Alarmwort Symbol P-Code H302

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwenden(±)-Methyl 1,2,3,4-Tetrahydro-β-carboline-3-carboxylate, is an intermediate used for the synthesis of various pharmacutical and biologically active compounds. It is used for the synthesis of the marine indole alkaloid Eudistomin U. It is also an intermediate for the synthesis of Biriperone (B399750).