CAS 26892-90-0 Ethyl 4-oxo-1,4-dihydroquinoline-3-carboxylate (HCID 220876)

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Basic information

CAS: 26892-90-0
Standard SMILES: CCOC(=O)c1c[nH]c2ccccc2c1=O
InChIKey: YBEOYBKKSWUSBR-UHFFFAOYSA-N
Molecular formula: C12H11NO3
Average molar mass: 217.22 g/mol
Monoisotopic mass: 217.07389321

Names & identifiers

Preferred name: Ethyl 4-oxo-1,4-dihydroquinoline-3-carboxylate
IUPAC: ethyl 4-oxo-1H-quinoline-3-carboxylate
English name: 4-Hydroxyquinoline-3-carboxylic acid ethyl ester
Molecular formula: C12H11NO3
Molecular weight: 217.22

Names & synonyms

ethyl 4-hydroxyquinoline-3-carboxylate52980-28-6Ethyl 4-oxo-1,4-dihydroquinoline-3-carboxylate4-Hydroxyquinoline-3-carboxylic acid ethyl ester3-Quinolinecarboxylic acid, 1,4-dihydro-4-oxo-, ethyl esterC69YF4B94W3-QUINOLINECARBOXYLIC ACID, 4-HYDROXY-, ETHYL ESTERNSC-4345DTXSID10277822EC 695-104-1RefChem:595485DTXCID60228980

Show more names

Sotuletinib Impurity4Ivacaftor impurities103-Ethoxycarbonyl-4-quinolinololine-3-carboxylic acid ethyl esterEthyl4-Hydroxyquinoline-3-carboxylate>4-Hydroxyquinoline-3-carboxylic acid ethyl ester4-keto-1H-quinoline-3-carboxylic acid ethyl ester

695-104-1803-448-226892-90-0ethyl 4-oxo-1H-quinoline-3-carboxylateEthyl 4-oxo-1,4-dihydro-3-quinolinecarboxylateMFCD00173406MFCD013142791,4-Dihydro-4-oxo-3-quinolinecarboxylic Acid Ethyl Ester

Database identifiers

CAS: 26892-90-0、52980-28-6

Properties

Computed structural properties

XLogP: 2
Topological polar surface area: 55.4 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 3
Heavy atoms: 16
Formal charge: 0
Complexity: 335

Experimental & physicochemical properties

Chemical ClassesIndustrial compound

Physicochemical properties

Melting point: 271 °C · 271°C(lit.)
Boiling point: 334.9 · 334.9±22.0 °C(Predicted)
Density: 1.28 · 1.280±0.06 g/cm3(Predicted)
storage temp.: Store at room temperature
pka: 2.62 · 2.62±0.50(Predicted)
form: powder to crystal
color: White to Light yellow to Light orange
InChI: 1S/C12H11NO3/c1-2-16-12(15)9-7-13-10-6-4-3-5-8(10)11(9)14/h3-7H,2H2,1H3,(H,13,14)
InChIKey: YBEOYBKKSWUSBR-UHFFFAOYSA-N
SMILES: CCOC(=O)c1cnc2ccccc2c1O
FDA UNII: 69 YF4B94W · C69YF4B94W
UNSPSC Code: 12352200 · 12352200
NACRES