Ethyl Beta-Carboline-3-Carboxylate

HCID 105078CAS 74214-62-3

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Grundinformationen

Standard-SMILES: CCOC(=O)c1cc2c(cn1)[nH]c1ccccc12
InChIKey: KOVRZNUMIKACTB-UHFFFAOYSA-N
Summenformel: C14H12N2O2
Durchschnittliche Molmasse: 240,26 g/mol
Monoisotopische Masse: 240,08987762

Überblick

9H-pyrido[3,4-b]indole-3-carboxylic acid ethyl ester is a member of beta-carbolines.

Namen und Bezeichner

Bevorzugter Name: Ethyl Beta-Carboline-3-Carboxylate
IUPAC: ethyl 9H-pyrido[3,4-b]indole-3-carboxylate
Englischer Name: ETHYL BETA-CARBOLINE-3-CARBOXYLATE
Summenformel: C14H12N2O2
Molmasse: 240.26

Namen und Synonyme

74214-62-3Ethyl beta-carboline-3-carboxylateEthyl 9H-pyrido[3,4-b]indole-3-carboxylatebeta-CCEbeta-Carboline-3-carboxylic acid ethyl esterEthyl 9H-pyrido(3,4-b)indole-3-carboxylate3-carboethoxy-beta carbolineHYW8K5N21Y9H-Pyrido(3,4-b)indole-3-carboxylic acid, ethyl esterDTXSID70225208Ethyl-beta-carboline-3-carboxylateNSC-610937

Weitere Namen anzeigen

β-cceRo 15-2538ethyl β-carboline-3-carboxylateEthyl b-Carboline-3-carboxylateEthyl β-carboline-3-carboxylatebeta-carboline-3-carboxylate ethylEthyl beta-carboline-3-carboxylate 97%Ethyl β-carboline-3-carboxylate (β-CCE)

9H-Pyrido[3,4-b]indole-3-carboxylic acid, ethyl esterpyrido(3,4-b)indole-3-carboxylic acid ethyl esterBC-3-CAEERefChem:596132DTXCID30147699624-676-7MFCD00009730Beta CCE

Datenbank-Bezeichner

CAS: 74214-62-3
PubChem CID: 105078
DTXSID: DTXSID70225208
ChEMBL: CHEMBL11709、CHEMBL454606
ChEBI: CHEBI:92850
UNII: HYW8K5N21Y
EC Number: 624-676-7
Nikkaji: J22.160K

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,9
Polarare Oberfläche (TPSA): 55 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 3
Schwere Atome: 18
Formalladung: 0
Komplexität: 321

Experimentelle und physikochemische Eigenschaften

Solubility7.5 [ug/mL] (The mean of the results at pH 7.4)

Physikochemische Eigenschaften

Schmelzpunkt: 228 · 228-230 °C (lit.)
Siedepunkt: 470.9 · 470.9±25.0 °C(Predicted)
Dichte: 1.308 · 1.308±0.06 g/cm3(Predicted)
Löslichkeit: DMSO (Slightly)
Aggregatzustand: Solid
pka: 14.49 · 14.49±0.40(Predicted)
Farbe: Pale Beige to Light Brown
Merck: 13 · 13,3814
InChI: 1S/C14H12N2O2/c1-2-18-14(17)12-7-10-9-5-3-4-6-11(9)16-13(10)8-15-12/h3-8,16H,2H2,1H3
InChIKey: KOVRZNUMIKACTB-UHFFFAOYSA-N
SMILES: CCOC(=O)c1cc2c(cn1)[nH]c3ccccc23

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.