CAS 2199-51-1 Ethyl 2,4-dimethyl-1H-pyrrole-3-carboxylate (HCID 137481)

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Grundinformationen

CAS: 2199-51-1
Standard-SMILES: CCOC(=O)c1c(C)c[nH]c1C
InChIKey: QWSFDUPEOPMXCV-UHFFFAOYSA-N
Summenformel: C9H13NO2
Durchschnittliche Molmasse: 167,2 g/mol
Monoisotopische Masse: 167,09462866

Namen und Bezeichner

Bevorzugter Name: Ethyl 2,4-dimethyl-1H-pyrrole-3-carboxylate
IUPAC: ethyl 2,4-dimethyl-1H-pyrrole-3-carboxylate
Englischer Name: Ethyl 2,4-dimethyl-1H-pyrrole-3-carboxylate
Summenformel: C9H13NO2
Molmasse: 167.21

Namen und Synonyme

2199-51-1ethyl 2,4-dimethyl-1H-pyrrole-3-carboxylate2,4-Dimethyl-1H-pyrrole-3-carboxylic acid ethyl esterDTXSID80176414RefChem:1084737DTXCID7098905606-885-5Ethyl 2,4-dimethylpyrrole-3-carboxylate1H-Pyrrole-3-carboxylic acid, 2,4-dimethyl-, ethyl esterMFCD01365811Sunitinib Impurity 41MLS000516371

Weitere Namen anzeigen

Sunitinib Impurity 28Sunitinib malate INT IIIEthyl 2,4-diMethyl-1H-pyr...2,4-Dimethyl-3-carbethoxypyrrole4-dimethyl-1H-pyrrole-3-carboxylateETHYL 2,4-DIMETHYL-PYRROLE-3-CARBOXYLATEEthyl2,4-Dimethylpyrrole-3-carboxylate>2,4-Dimethyl-3-(ethoxycarbonyl)-1H-pyrrole

SCHEMBL13164332,4-dimethylpyrrole-3-carboxylic acid ethyl esterAKOS001063868AC-1930FS-2249SB21669NCGC00246080-01ethyl2,4-dimethyl-1H-pyrrole-3-carboxylate

Datenbank-Bezeichner

CAS: 2199-51-1

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,7
Polarare Oberfläche (TPSA): 42,1 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 3
Schwere Atome: 12
Formalladung: 0
Komplexität: 170

Physikochemische Eigenschaften

Schmelzpunkt: 122 · 122-123°C
Siedepunkt: 162 °C/11mmHg · 162°C/11mmHg(lit.)
Dichte: 1.1222 · 1.1222 (rough estimate)
Brechungsindex: 1.468 · 1.4680 (estimate)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
Löslichkeit: DMSO (Soluble), Chloroform (Slightly), Methanol (Slightly)
pka: 16.44 · 16.44±0.50(Predicted)
Aggregatzustand: Solid
Farbe: Red to Very Dark Red
InChI: InChI=1S/C9H13NO2/c1-4-12-9(11)8-6(2)5-10-7(8)3/h5,10H,4H2,1-3H3
InChIKey: QWSFDUPEOPMXCV-UHFFFAOYSA-N
SMILES: N1C=C(C)C(C(OCC)=O)=C1C
CAS Datenbank: 2199 · 2199-51-1(CAS DataBase Reference)
NIST chemische Informationen: 2 · 2,4-Dimethyl-1H-pyrrole-3-carboxylic acid ethyl ester(2199-51-1)

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

hs_code: 29337900
risk_code: 36/37/38
hazard_code: Xi
hazard_note: Irritant
safety_code: 26-36/37/39-45-22

Chemie und Industrie

Anwendungen

Verwendenethyl 2,4-dimethyl-1H-pyrrole-3-carboxylate is used in the preparation of blue pyrrole dyes. It is also used as an intermediate in the synt hesis of receptor tyrosine kinase (RTK) inhibitors and their metabolites.