Methyl β-oxo-3-pyridinepropanoate

C₉H₉NO₃CAS 54950-20-8179.18 g/mol

Open in Covalent MOL file

Ester Ketone

Properties

Molecular formula: C₉H₉NO₃
Molar mass: 179.18 g/mol
Exact mass: 179.0582 Da
Melting point: 42 °C
Boiling point: 128–129 °C (at 1 Torr)
logP: 0.83Crippen estimate
Polar surface area: 56.3 Å²
H-bond donors / acceptors: 0 / 4
Rotatable bonds: 3

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H312 Harmful in contact with skin100% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from the 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

54950-20-8

SMILES

COC(=O)CC(=O)c1cccnc1

InChIKey

JUQKVXRLRKKRPL-UHFFFAOYSA-N

InChI

InChI=1S/C9H9NO3/c1-13-9(12)5-8(11)7-3-2-4-10-6-7/h2-4,6H,5H2,1H3

Weigh it out

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

Names and synonyms

7 names

3-Pyridinepropanoic acid, β-oxo-, methyl ester
3-Pyridinepropionic acid, β-oxo-, methyl ester
Methyl nicotinoylacetate
3-Oxo-3-pyridin-3-ylpropionic acid methyl ester
Methyl 3-oxo-3-(3-pyridinyl)propanoate
3-Oxo-3-(pyridin-3-yl)propanoic acid methyl ester
Methyl 3-oxo-3-(3-pyridyl)propanoate

Work with Methyl β-oxo-3-pyridinepropanoate

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 3-oxo-3-(pyridin-3-yl)propanoate6283-81-470 % similar 1-(3-Pyridyl)propan-1-one1570-48-558 % similar Methyl nicotinate93-60-758 % similar Methyl 4-methoxy-β-oxobenzenepropanoate22027-50-554 % similar Methyl 4-fluoro-β-oxobenzenepropanoate63131-29-354 % similar Methyl 3-oxo-3-[3-(trifluoromethyl)phenyl]propanoate93618-66-752 % similar 3-(2-Bromoacetyl)pyridine hydrobromide17694-68-750 % similar Methyl 3-benzoylpropionate25333-24-849 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

N-1,3-Benzodioxol-5-ylacetamide13067-19-1 Methyl 2-acetylpyridine-4-carboxylate138715-82-9 (4-(Hydroxyimino)methyl)-2-methylbenzoic acid1437051-93-8 3-(4-Nitrophenyl)-2-propen-1-ol1504-63-8 3′-Nitropropiophenone17408-16-1 3a,4,7,7a-Tetrahydro-2-hydroxy-4,7-methano-1H-isoindole-1,3(2H)-dione21715-90-2 1-(6-Amino-1,3-benzodioxol-5-yl)ethanone28657-75-2 1-Methoxy-3-(2-nitrovinyl)benzene3179-09-7

Elsewhere

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