Methyl 2-acetylpyridine-4-carboxylate

C₉H₉NO₃CAS 138715-82-9179.17 g/mol

Open in Covalent MOL file

Ester Ketone

Properties

Molecular formula: C₉H₉NO₃
Molar mass: 179.17 g/mol
Exact mass: 179.0582 Da
logP: 1.07Crippen estimate
Polar surface area: 56.3 Å²
H-bond donors / acceptors: 0 / 4
Rotatable bonds: 2

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% 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, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

138715-82-9

SMILES

CC(=O)C1=NC=CC(=C1)C(=O)OC

InChIKey

VKPFTQQVEGRJCF-UHFFFAOYSA-N

InChI

InChI=1S/C9H9NO3/c1-6(11)8-5-7(3-4-10-8)9(12)13-2/h3-5H,1-2H3

Weigh it out

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

Names and synonyms

1 names

Methyl 2-acetylisonicotinate

Work with Methyl 2-acetylpyridine-4-carboxylate

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

2-Bromo-isonicotinic acid methyl ester26156-48-959 % similar Methyl 2-chloroisonicotinate58481-11-159 % similar Methyl 2-aminopyridine-4-carboxylate6937-03-759 % similar Trimethyl 2,2':6',2''-terpyridine-4,4',4''-tricarboxylate330680-46-157 % similar Methyl 4-acetylbenzoate3609-53-856 % similar Methyl 2-cyanopyridine-4-carboxylate94413-64-655 % similar Methyl isonicotinate2459-09-853 % similar 2-Acetyl-4-methylpyridine59576-26-053 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

N-1,3-Benzodioxol-5-ylacetamide13067-19-1 (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 1-Methoxy-4-(2-nitroethenyl)benzene3179-10-0

Elsewhere

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