chempirical

Methyl β-oxo-3-pyridinepropanoate

C9H9NO3CAS 54950-20-8179.18 g/mol

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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 Ų
H-bond donors / acceptors
0 / 4
Rotatable bonds
3

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

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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

3-Propionylpyridine1570-48-558 % similar Methyl nicotinate93-60-758 % similar Methyl 4-methoxy-β-oxobenzenepropanoate22027-50-554 % similar Methyl 4-fluoro-β-oxobenzenepropanoate63131-29-354 % similar 3-(2-Bromoacetyl)pyridine hydrobromide17694-68-750 % similar N,N-Diethylnicotinamide59-26-747 % similar Ethyl nicotinate614-18-647 % similar 3-Acetylpyridine350-03-846 % 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 1-(3-Nitrophenyl)-1-propanone17408-16-1 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-4-(2-nitroethenyl)benzene3179-10-0

Elsewhere

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