3-Quinolinecarboxylic acid, 1,2-dihydro-4-hydroxy-1-methyl-2-oxo-, ethyl ester

HCID 54682929

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Grundinformationen

CAS: 57513-54-9
Standard-SMILES: CCOC(=O)c1c(O)c2ccccc2n(C)c1=O
InChIKey: IGIHLDXSSGANGR-UHFFFAOYSA-N
Summenformel: C13H13NO4
Durchschnittliche Molmasse: 247,25 g/mol
Monoisotopische Masse: 247,0844579

Namen und Bezeichner

Bevorzugter Name: 3-Quinolinecarboxylic acid, 1,2-dihydro-4-hydroxy-1-methyl-2-oxo-, ethyl ester
IUPAC: ethyl 4-hydroxy-1-methyl-2-oxoquinoline-3-carboxylate
Englischer Name: 1,2-DIHYDRO-4-HYDROXY-1-METHYL-2-OXO-3-QUINOLINECARBOXYLIC ACID ETHYL ESTER
Summenformel: C13H13NO4
Molmasse: 247.25

Namen und Synonyme

57513-54-91,2-Dihydro-4-hydroxy-1-methyl-2-oxo-3-quinolinecarboxylic acid ethyl esterBRN 04842633-Quinolinecarboxylic acid, 1,2-dihydro-4-hydroxy-1-methyl-2-oxo-, ethyl esterDTXSID60206122Ethyl 1,2-dihydro-4-hydroxy-1-methyl-2-oxo-3-quinolinecarboxylateRefChem:505270DTXCID60128613ethyl 4-hydroxy-1-methyl-2-oxo-1,2-dihydroquinoline-3-carboxylate686280-06-8Ethyl 2-hydroxy-1-methyl-4-oxo-1,4-dihydroquinoline-3-carboxylateethyl 4-hydroxy-1-methyl-2-oxo-1,2-dihydro-3-quinolinecarboxylate

Weitere Namen anzeigen

ETHYL 4-HYDROXY-1-METHYLCARBOSTYRIL-3-CARBOXYLATE3-[ethoxy(hydroxy)methylidene]-1-methylquinoline-2,4-dione1,2-dihydro-4-hydroxy-1-methyl-2-oxo-3-quinolinecarboxylicaciethylester

ethyl 4-hydroxy-1-methyl-2-oxoquinoline-3-carboxylateMFCD00117242IGIHLDXSSGANGR-UHFFFAOYSA-NMaybridge1_001330Oprea1_013352Oprea1_777788AKOS 74AURORA KA-4534

Datenbank-Bezeichner

CAS: 57513-54-9
PubChem CID: 54682929
DTXSID: DTXSID60206122
ChEMBL: CHEMBL1313336
EC Number: 695-316-4
Nikkaji: J1.176.785K

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,9
Polarare Oberfläche (TPSA): 66,8 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 3
Schwere Atome: 18
Formalladung: 0
Komplexität: 402

Experimentelle und physikochemische Eigenschaften

Solubility>37.1 [ug/mL] (The mean of the results at pH 7.4)

Physikochemische Eigenschaften

storage temp.: 2 · 2-8°C, stored under nitrogen

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.