Ethyl 3-(4-pyridyl)-3-oxopropionate

C₁₀H₁₁NO₃CAS 26377-17-3193.20 g/mol

Open in Covalent MOL file

Ester Ketone

Properties

Molecular formula: C₁₀H₁₁NO₃
Molar mass: 193.20 g/mol
Exact mass: 193.0739 Da
Melting point: 162 °C
Boiling point: 80–82 °C (at 0.03 Torr)
logP: 1.22Crippen estimate
Polar surface area: 56.3 Å²
H-bond donors / acceptors: 0 / 4
Rotatable bonds: 4

Hazards

Warning

H302 Harmful if swallowed66.7% of notifiers
H312 Harmful in contact with skin33.3% of notifiers
H315 Causes skin irritation66.7% of notifiers
H319 Causes serious eye irritation66.7% of notifiers
H332 Harmful if inhaled33.3% of notifiers
H335 May cause respiratory irritation66.7% of notifiers

Aggregated from 3 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

26377-17-3

SMILES

CCOC(=O)CC(=O)c1ccncc1

InChIKey

PCJNYGPKMQQCPX-UHFFFAOYSA-N

InChI

InChI=1S/C10H11NO3/c1-2-14-10(13)7-9(12)8-3-5-11-6-4-8/h3-6H,2,7H2,1H3

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

12 names

4-Pyridinepropanoic acid, β-oxo-, ethyl ester
4-Pyridinepropionic acid, β-oxo-, ethyl ester
Isonicotinoylacetic acid ethyl ester
Ethyl isonicotinoylacetate
3-Oxo-3-pyridin-4-ylpropionic acid ethyl ester
Ethyl 3-oxo-3-(4-pyridyl)propionate
Ethyl β-oxo-4-pyridinepropanoate
Ethyl 3-oxo-3-(4-pyridinyl)propanoate
Ethyl 3-(pyridin-4-yl)-3-oxopropionate
3-Oxo-3-(pyridin-4-yl)propanoic acid ethyl ester
Ethyl 3-(pyridin-4-yl)-3-oxopropanoate
Ethyl 3-oxo-3-(4-pyridyl)propanoate

Work with Ethyl 3-(4-pyridyl)-3-oxopropionate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Ethyl benzoylacetate94-02-071 % similar Ethyl 3-oxo-3-(pyridin-3-yl)propanoate6283-81-469 % similar 3-Oxo-3-P-tolyl-propionic acid ethyl ester27835-00-368 % similar Ethyl 4-fluoro-β-oxobenzenepropanoate1999-00-466 % similar Ethyl 3-(4-bromophenyl)-3-oxopropanoate26510-95-266 % similar 3-(4-Chloro-phenyl)-3-oxo-propionic acid ethyl ester2881-63-266 % similar Ethyl 3-(4-methoxyphenyl)-3-oxopropanoate2881-83-664 % similar Ethyl 3-(4-tert-butylphenyl)-3-oxopropanoate101498-88-863 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

N-Benzoyl-DL-alanine1205-02-3 Methyl 4-((hydroxyimino)methyl)-2-methylbenzoate1261169-50-9 (3S)-7-Hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid128502-56-7 N-Formyl-L-phenylalanine13200-85-6 Ethyl oxanilate1457-85-8 (3R)-7-Hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid152286-30-1 N-Acetyl-DL-phenylglycine15962-46-6 Actarit18699-02-0

Elsewhere

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