Diethyl-5-amino-3-methylthiophen-2,4-dicarboxylat

Diethyl 5-amino-3-methylthiophene-2,4-dicarboxylate

HCID 78537CAS 4815-30-9

Teilstruktursuche Ähnliche Strukturen suchen

Grundinformationen

Standard-SMILES: CCOC(=O)c1sc(N)c(C(=O)OCC)c1C
InChIKey: DGVXLHAJVRRLGV-UHFFFAOYSA-N
Summenformel: C11H15NO4S
Durchschnittliche Molmasse: 257,31 g/mol
Monoisotopische Masse: 257,07217896

Namen und Bezeichner

Bevorzugter Name: Diethyl 5-amino-3-methylthiophene-2,4-dicarboxylate
IUPAC: diethyl 5-amino-3-methylthiophene-2,4-dicarboxylate
Lokaler Name: Diethyl-5-amino-3-methylthiophen-2,4-dicarboxylat
Englischer Name: Diethyl 5-amino-3-methyl-2,4-thiophenedicarboxylate
Summenformel: C11H15NO4S
Molmasse: 257.31

Namen und Synonyme

4815-30-9Diethyl 5-amino-3-methylthiophene-2,4-dicarboxylateDTXSID90197438EINECS 225-388-0NSC 149763RefChem:587174DTXCID00119929225-388-0Diethyl 5-amino-3-methyl-2,4-thiophenedicarboxylatediethyl 2-amino-4-methylthiophene-3,5-dicarboxylateMFCD000054502,4-diethyl 5-amino-3-methylthiophene-2,4-dicarboxylate

Weitere Namen anzeigen

AURORA 879AKOS 92572AKOS B000492AKOS MSC-0432ASISCHEM S46503AKOS BBS-00002544VITAS-BB TBB000636ART-CHEM-BB B000492IFLAB-BB F1386-0052OTAVA-BB BB0111000946

2-Amino-3,5-bis(ethoxycarbonyl)-4-methylthiophenediethyl 5-amino-3-methyl-thiophene-2,4-dicarboxylate2,4-Thiophenedicarboxylic acid, 5-amino-3-methyl-, diethyl esterBIDD:GT0567NSC-1497632-Amino-4-methyl-3,5-bis(ethoxycarbonyl)thiophenF0095-16545-Amino-3-methyl-thiophene-2,4-dicarboxylic acid diethyl ester

Datenbank-Bezeichner

CAS: 4815-30-9
PubChem CID: 78537
DTXSID: DTXSID90197438
ChEMBL: CHEMBL1319821
UNII: X96G3E9DPK
EC Number: 225-388-0
Nikkaji: J124.106K

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,9
Polarare Oberfläche (TPSA): 107 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 6
Frei drehbare Bindungen: 6
Schwere Atome: 17
Formalladung: 0
Komplexität: 297

Experimentelle und physikochemische Eigenschaften

Solubility4.4 [ug/mL] (The mean of the results at pH 7.4)

Physikochemische Eigenschaften

Schmelzpunkt: 105 · 105-108 °C(lit.)
Siedepunkt: 372.6 · 372.6±37.0 °C(Predicted)
Dichte: 1.3137 · 1.3137 (rough estimate)
Brechungsindex: 1.55 · 1.5500 (estimate)
storage temp.: 2 · Storage temp. 2-8°C
pka: -0.53 · -0.53±0.10(Predicted)
Aggregatzustand: Crystalline Powder
Farbe: Slightly yellow to beige-yellow
CAS Datenbank: 4815 · 4815-30-9(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)

Aggregated GHS information provided per 42 reports by companies from 5 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: 29349990
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36-60-37
hazard_class: IRRITANT

Chemie und Industrie

Anwendungen · 1 Eintrag

VerwendenDiethyl 5-Amino-3-methylthiophene-2,4-dicarboxylate is used as a reagent in the synthesis of novel pyrazolo-pyrimidinones as dipeptidyl peptidase IV (DPP-IV) inhibitors in diabetes. It is also used in the synthesis of N-phenylthieno[2,3-d]pyrimidin-4-amines which act as inhibitors of fibroblast grow factor receptor 1 and therefore may be further used as anticancer agents.