Ethyl 4-chloroquinazoline-2-carboxylate

HCID 3477840CAS 34632-69-4

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Grundinformationen

Standard-SMILES: CCOC(=O)c1nc(Cl)c2ccccc2n1
InChIKey: ZMAJSODACDWUAS-UHFFFAOYSA-N
Summenformel: C11H9ClN2O2
Durchschnittliche Molmasse: 236,65 g/mol
Monoisotopische Masse: 236,03525521

Namen und Bezeichner

Bevorzugter Name: Ethyl 4-chloroquinazoline-2-carboxylate
IUPAC: ethyl 4-chloroquinazoline-2-carboxylate
Englischer Name: ETHYL 4-CHLORO-2-QUINAZOLINECARBOXYLATE
Summenformel: C11H9ClN2O2
Molmasse: 236.65

Namen und Synonyme

Ethyl 4-chloroquinazoline-2-carboxylate34632-69-4DTXSID20392838RefChem:343925DTXCID30343699822-086-6ETHYL 4-CHLORO-2-QUINAZOLINECARBOXYLATEMFCD041076452-QUINAZOLINECARBOXYLIC ACID, 4-CHLORO-, ETHYL ESTER4-Chloro-2-(ethoxycarbonyl)quinazolineSCHEMBL161315ZMAJSODACDWUAS-UHFFFAOYSA-N

Weitere Namen anzeigen

4-chloro-2-Quinazolinecarboxylic acid ethyl ester (9CI ACI)2-Quinazolinecarboxylic acid, 4-chloro-, ethyl ester (9CI, ACI)

2-ethoxycarbonyl-4-chloroquinazolineAC2318SBB098664AKOS005067022AB17516MS-1837Ethyl 4-chloro-quinazolin-2-carboxylateAC-26858

Datenbank-Bezeichner

CAS: 34632-69-4
PubChem CID: 3477840
DTXSID: DTXSID20392838
EC Number: 822-086-6

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 3,2
Polarare Oberfläche (TPSA): 52,1 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 3
Schwere Atome: 16
Formalladung: 0
Komplexität: 262

Physikochemische Eigenschaften

Schmelzpunkt: 100 · 100-101°C
Siedepunkt: 391.3 · 391.3±34.0 °C(Predicted)
Dichte: 1.341 · 1.341±0.06 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
Aggregatzustand: solid
pka: -0.74 · -0.74±0.30(Predicted)
InChI: InChI=1S/C11H9ClN2O2/c1-2-16-11(15)10-13-8-6-4-3-5-7(8)9(12)14-10/h3-6H,2H2,1H3
InChIKey: ZMAJSODACDWUAS-UHFFFAOYSA-N
SMILES: N1=C2C(C=CC=C2)=C(Cl)N=C1C(OCC)=O

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)

Aggregated GHS information provided per 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Sicherheitsdaten

wgk: WGK 3
hs_code: 2933599590
risk_code: 22
hazard_code: Xi,Xn
hazard_class: IRRITANT
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Acute Tox. 4 Oral

Chemie und Industrie

Anwendungen

VerwendenEthyl 4-Chloroquinazoline-2-carboxylate is a reactant used in the synthesis and evaluation of novel quinazoline-based anti-inflammatory agents acting as PDE4B inhibitors.