Ethyl 4,6-dichloropyridazine-3-carboxylate

HCID 53428795CAS 679406-03-2

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Grundinformationen

Standard-SMILES: CCOC(=O)c1nnc(Cl)cc1Cl
InChIKey: MOWPWJUYSRHMHS-UHFFFAOYSA-N
Summenformel: C7H6Cl2N2O2
Durchschnittliche Molmasse: 221,04 g/mol
Monoisotopische Masse: 219,98063279

Namen und Bezeichner

Bevorzugter Name: Ethyl 4,6-dichloropyridazine-3-carboxylate
IUPAC: ethyl 4,6-dichloropyridazine-3-carboxylate
Englischer Name: Ethyl 4,6-dichloropyrridazine-3-carboxylate
Summenformel: C7H6Cl2N2O2
Molmasse: 221.04

Namen und Synonyme

ETHYL 4,6-DICHLOROPYRIDAZINE-3-CARBOXYLATE679406-03-2DTXSID40699912RefChem:343607DTXCID60650661MFCD115215703-Pyridazinecarboxylic acid, 4,6-dichloro-, ethyl esterEthyl4,6-dichloropyridazine-3-carboxylateSCHEMBL40197724,6-dichloro-pyridazine-3-carboxylic acid ethyl ester4,6-dichloropyridazine-3-carboxylic acid ethyl esterMOWPW

Weitere Namen anzeigen

EOS-615104,6-DICHLOROPYRIDAZINE-3-CARBOXYLATEEthyl 4,6-dichloro-3-pyridazinecarboxylateEthyl 4,6-dichloropyrridazine-3-carboxylate4,6-dichloroazine-3-carboxylic acidethyl ester4,6-Dichloropyrazine-3-carboxylic acid ethyl ester

7VD93H6Z2FSCHEMBL29739916AKOS015909522CS-W022681AC-37433DS-15310Ethyl 46-dichloropyridazine-3-carboxylateSY102386

Datenbank-Bezeichner

CAS: 679406-03-2
PubChem CID: 53428795
DTXSID: DTXSID40699912
UNII: 7VD93H6Z2F
EC Number: 879-758-7

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2
Polarare Oberfläche (TPSA): 52,1 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 3
Schwere Atome: 13
Formalladung: 0
Komplexität: 191

Physikochemische Eigenschaften

Siedepunkt: 353.4 · 353.4±37.0 °C(Predicted)
Dichte: 1.433 · 1.433±0.06 g/cm3(Predicted)
storage temp.: -20 °C · Inert atmosphere,Store in freezer, under -20°C
Löslichkeit: Acetonitrile (Slightly), Chloroform (Soluble), Methanol (Slightly)
pka: -2.18 · -2.18±0.10(Predicted)
Aggregatzustand: Low-Melting Solid
Farbe: Brown to Very Dark Brown
InChI: InChI=1S/C7H6Cl2N2O2/c1-2-13-7(12)6-4(8)3-5(9)10-11-6/h3H,2H2,1H3
InChIKey: MOWPWJUYSRHMHS-UHFFFAOYSA-N
SMILES: C1(C(OCC)=O)=NN=C(Cl)C=C1Cl

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (50%): 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)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (50%)

Sicherheitsdaten

Gefahrenhinweise: Code Gefahrenhinweise Gefahrenklasse Abteilung Alarmwort Symbol P-Code H302

Chemie und Industrie

Anwendungen

VerwendenEthyl 4,6-Dichloropyridazine-3-carboxylate is a useful reagent for the green preparation of Deucravacitinib, a deuterated API for TYK2 Inhibition.