CAS 35322-20-4 Ethyl 4-(4-methoxyphenyl)-2,4-dioxobutanoate (HCID 287267)

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Basic information

CAS: 35322-20-4
Standard SMILES: CCOC(=O)C(=O)CC(=O)c1ccc(OC)cc1
InChIKey: JHWYUCIVJQZDEF-UHFFFAOYSA-N
Molecular formula: C13H14O5
Average molar mass: 250.25 g/mol
Monoisotopic mass: 250.08412355

Names & identifiers

Preferred name: Ethyl 4-(4-methoxyphenyl)-2,4-dioxobutanoate
IUPAC: ethyl 4-(4-methoxyphenyl)-2,4-dioxobutanoate
English name: 4-(4-Methoxy-phenyl)-2,4-dioxo-butyric acid methyl ester
Molecular formula: C13H14O5
Molecular weight: 250.25

Names & synonyms

Ethyl 4-(4-methoxyphenyl)-2,4-dioxobutanoate35322-20-4DTXSID00956755RefChem:1084908DTXCID301320400Ethyl 4-[4-methoxyphenyl]-2,4-dioxobutyrateMFCD011658774-(4-METHOXY-PHENYL)-2,4-DIOXO-BUTYRIC ACID METHYL ESTEREthyl 4-methoxy-a,g-dioxo-benzenebutanoateethyl 4-(4-methoxyphenyl)-2,4-dioxobutyrateNSC146837SCHEMBL1694652

Show more names

Ethyl 4-methoxy-α,γ-dioxobenzenebutanoateEthyl 4-methoxy-α,γ-dioxobenzenebutanoateEthyl 4-( methoxyphenyl)-2,4-dioxobutanoateBenzenebutanoic acid, 4-methoxy-α,γ-dioxo-, ethyl esterBenzenebutanoic acid, 4-Methoxy-.alpha.,.gaMMa.-dioxo-, ethyl esBenzenebutanoic acid, 4-Methoxy-.alpha.,.gaMMa.-dioxo-, ethyl ester

CHEMBL1814517Ethyl 3-(4-methoxybenzoyl)pyruvateSBB014966STK693410AKOS000210445NSC-146837ST090640SY192892

Database identifiers

CAS

Properties

Computed structural properties

XLogP: 1.8
Topological polar surface area: 69.7 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 5
Rotatable bonds: 7
Heavy atoms: 18
Formal charge: 0
Complexity: 315

Physicochemical properties

Melting point: 52 · 52-57 °C
Boiling point: 407 · 407.0±25.0 °C(Predicted)
Density: 1.182 · 1.182±0.06 g/cm3(Predicted)
pka: 6.51 · 6.51±0.25(Predicted)
form: solid
InChI: 1S/C13H14O5/c1-3-18-13(16)12(15)8-11(14)9-4-6-10(17-2)7-5-9/h4-7H,3,8H2,1-2H3
InChIKey: JHWYUCIVJQZDEF-UHFFFAOYSA-N
SMILES: CCOC(=O)C(=O)CC(=O)c1ccc(OC)cc1
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
PPE: 95 · Eyeshields, Gloves, type N95 (US)
WGK Germany: 3 · WGK 3
Storage Class: 13 · 13 - Non Combustible Solids

Safety & regulation

Safety data

PPE: Eyeshields, Gloves, type N95 (US)
wgk: WGK 3
Storage Class: 13 - Non Combustible Solids

Chemistry & industry

Applications

UsesEthyl 4-(4-Methoxyphenyl)-2,4-dioxobutanoate is a useful research chemical used to prepare phenyl(phenylpiperazinyl)propylpyrazolecarboxamides for use as an anti-inflammatory agent.