ethyl 5-formyl-2,4-dimethyl-1H-pyrrole-3-carboxylate

HCID 137485

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Grundinformationen

CAS: 2199-59-9
Standard-SMILES: CCOC(=O)c1c(C)[nH]c(C=O)c1C
InChIKey: GDISALBEIGGPER-UHFFFAOYSA-N
Summenformel: C10H13NO3
Durchschnittliche Molmasse: 195,21 g/mol
Monoisotopische Masse: 195,08954328

Namen und Bezeichner

Bevorzugter Name: ethyl 5-formyl-2,4-dimethyl-1H-pyrrole-3-carboxylate
IUPAC: ethyl 5-formyl-2,4-dimethyl-1H-pyrrole-3-carboxylate
Englischer Name: Ethyl 5-formyl-2,4-dimethyl-1H-pyrrole-3-carboxylate
Summenformel: C10H13NO3
Molmasse: 195.22

Namen und Synonyme

Ethyl 5-formyl-2,4-dimethyl-1H-pyrrole-3-carboxylateRefChem:595783606-886-02199-59-95-Formyl-2,4-dimethyl-1H-pyrrole-3-carboxylic acid ethyl esterMFCD00030352ethyl 5-formyl-2,4-dimethylpyrrole-3-carboxylateSunitinib Impurity 381H-Pyrrole-3-carboxylic acid, 5-formyl-2,4-dimethyl-, ethyl ester5-Formyl-2,4-dimethyl-3-pyrrolecarboxylic Acid Ethyl EsterEthyl 5-Formyl-2,4-dimethyl-3-pyrrolecarboxylate2,4-dimethyl-3-ethoxycarbonyl-5-formylpyrrole

Weitere Namen anzeigen

Sunitinib Impurity 293,5-Dimethyl-4-(ethoxycarbonyl)-Ethyl 2,4-dimethyl-5-formylpyrrole-3-carboxylateETHYL 3,5-DIMETHYL-2-FORMYLPYRROLE-4-CARBOXYLATEEthyl5-Formyl-2,4-dimethyl-3-pyrrolecarboxylate>Ethyl5-formyl-2,4-dimethylpyrrole-3-carboxylate,95%

GDISALBEIGGPER-UHFFFAOYSA-NNSC13426Ethyl5-formyl-2,4-dimethyl-1H-pyrrole-3-carboxylateSCHEMBL1627475DTXSID60176417NSC 13426NSC-13426SBB052285

Datenbank-Bezeichner

CAS: 2199-59-9
PubChem CID: 137485
DTXSID: DTXSID60176417
EC Number: 606-886-0
Nikkaji: J1.979.950F

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,5
Polarare Oberfläche (TPSA): 59,2 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 4
Schwere Atome: 14
Formalladung: 0
Komplexität: 229

Physikochemische Eigenschaften

Schmelzpunkt: 164 to · 164.0 to 168.0 °C
Siedepunkt: 358.4 · 358.4±42.0 °C(Predicted)
Dichte: 1.173 · 1.173±0.06 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
Löslichkeit: DMSO (Slightly), Methanol (Slightly)
pka: 14.65 · 14.65±0.50(Predicted)
Aggregatzustand: Solid
Farbe: Beige
InChI: InChI=1S/C10H13NO3/c1-4-14-10(13)9-6(2)8(5-12)11-7(9)3/h5,11H,4H2,1-3H3
InChIKey: GDISALBEIGGPER-UHFFFAOYSA-N
SMILES: N1C(C=O)=C(C)C(C(OCC)=O)=C1C
CAS Datenbank: 2199 · 2199-59-9(CAS DataBase Reference)
NIST chemische Informationen: 5 · 5-Formyl-2,4-dimethyl-1H-pyrrole-3-carboxylic acid ethyl ester(2199-59-9)

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.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Sicherheitsdaten

hs_code: 2933998090
hazard_code: Xi
hazard_note: Irritant

Chemie und Industrie

Anwendungen

Verwenden5-ForMyl-2,4-diMethyl-1H-pyrrole-3-carboxylic Acid Ethyl Ester is used as an intermediate in the synthesis of receptor tyrosine kinase (RTK) inhibitors and their metabolites.