Ethyl-5-(phenylmethoxy)-1H-indol-2-carboxylat

Ethyl 5-(phenylmethoxy)-1H-indole-2-carboxylate

HCID 95721

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Grundinformationen

CAS: 37033-95-7
Standard-SMILES: CCOC(=O)c1cc2cc(OCc3ccccc3)ccc2[nH]1
InChIKey: DCIFXYFKVKDOLL-UHFFFAOYSA-N
Summenformel: C18H17NO3
Durchschnittliche Molmasse: 295,3 g/mol
Monoisotopische Masse: 295,1208434

Namen und Bezeichner

Bevorzugter Name: Ethyl 5-(phenylmethoxy)-1H-indole-2-carboxylate
IUPAC: ethyl 5-phenylmethoxy-1H-indole-2-carboxylate
Lokaler Name: Ethyl-5-(phenylmethoxy)-1H-indol-2-carboxylat
Englischer Name: ETHYL 5-BENZYLOXYINDOLE-2-CARBOXYLATE
Summenformel: C18H17NO3
Molmasse: 295.33

Namen und Synonyme

37033-95-7Ethyl 5-(phenylmethoxy)-1H-indole-2-carboxylateEINECS 253-322-0NSC 30931DTXSID20190538RefChem:595608DTXCID60113029253-322-0Ethyl 5-(benzyloxy)-1H-indole-2-carboxylateEthyl 5-benzyloxyindole-2-carboxylate5-Benzyloxyindole-2-carboxylic acid ethyl esterMFCD00022702

Weitere Namen anzeigen

5-BzlO-ICA-OEtBUTTPARK 97\57-935-BENZYLOXYINDOLE ETHYL-2-CARBOXYLATE5-BENZYLOXYINDOLE ETHYL-2-CARBOXYLATE 97%5-(Benzyloxy)-2-(ethoxycarbonyl)-1H-indoleBENZYLOXY INDOLECARBOXYLIC ACID ETHYL ESTER

ethyl 5-phenylmethoxy-1H-indole-2-carboxylate1H-Indole-2-carboxylic acid, 5-(phenylmethoxy)-, ethyl ester5-Benzyloxyindole-2-carboxylic acid ethylesterMFCD04378792NSC-30931AS-47522Ethyl 5-(benzyloxy)-1H-indole-2-carboxylate #5-Benzyloxy-2-carbethoxyindole

Datenbank-Bezeichner

CAS: 37033-95-7
PubChem CID: 95721
DTXSID: DTXSID20190538
ChEMBL: CHEMBL4530157
UNII: U8E35U2DWT
EC Number: 253-322-0
Nikkaji: J260.724G

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 4,6
Polarare Oberfläche (TPSA): 51,3 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 6
Schwere Atome: 22
Formalladung: 0
Komplexität: 367

Physikochemische Eigenschaften

Schmelzpunkt: 163 °C · 163 °C
Siedepunkt: 481.4 · 481.4±30.0 °C(Predicted)
Dichte: 1.225 · 1.225±0.06 g/cm3(Predicted)
storage temp.: 2 · Keep in dark place,Sealed in dry,2-8°C
Aggregatzustand: powder
pka: 14 · 14+-.0.30(Predicted)
BRN: 281129 · 281129
InChI: InChI=1S/C18H17NO3/c1-2-21-18(20)17-11-14-10-15(8-9-16(14)19-17)22-12-13-6-4-3-5-7-13/h3-11,19H,2,12H2,1H3
InChIKey: DCIFXYFKVKDOLL-UHFFFAOYSA-N
SMILES: N1C2=C(C=C(OCC3=CC=CC=C3)C=C2)C=C1C(OCC)=O
CAS Datenbank: 37033 · 37033-95-7(CAS DataBase Reference)

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)

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

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Sicherheitsdaten

wgk: 3
hs_code: 29339900
hazard_code: Xi
safety_code: 22-24/25
hazard_class: IRRITANT
Speicherklasse: 13 - Non Combustible Solids

Chemie und Industrie

Anwendungen · 1 Eintrag

VerwendenReactant for preparation of indolyl ethanones as indoleamine 2,3-dioxygenase inhibitors 1 Reactant for preparation of histamine H3 receptor inverse agonists 2 Reactant for preparation of PPAR-γ binding agents with potential application to the treatment of osteoporosis 3 Reactant for preparation of Nonpeptide glycoprotein IIB/IIIA inhibitors 4