chempirical

5-(Methoxycarbonyl)pyridine-2-carboxylic acid

C8H7NO4CAS 17874-79-2181.15 g/mol

Open in Covalent MOL file
OOOOHN
Carboxylic acidEster

Properties

Molecular formula
C8H7NO4
Molar mass
181.15 g/mol
Exact mass
181.0375 Da
Melting point
175.5–180 °C
logP
0.57Crippen estimate
Polar surface area
76.5 Ų
H-bond donors / acceptors
1 / 4
Rotatable bonds
2

Hazards

Warning
Irritant (GHS07)

Aggregated from 4 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
17874-79-2
SMILES
COC(=O)c1ccc(C(=O)O)nc1
InChIKey
NTCKZTBRFXTYBD-UHFFFAOYSA-N
InChI
InChI=1S/C8H7NO4/c1-13-8(12)5-2-3-6(7(10)11)9-4-5/h2-4H,1H3,(H,10,11)

Weigh it out

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

Names and synonyms

8 names
  • 5-Methyl 2,5-pyridinedicarboxylate
  • 2,5-Pyridinedicarboxylic acid, 5-methyl ester
  • 2-Carboxy-5-(methoxycarbonyl)pyridine
  • Methyl 2-carboxypyridine-5-carboxylate
  • 5-Methoxycarbonylpyridine-2-carboxylic acid
  • NSC 236641
  • 5-Carbomethoxypyridine-2-carboxylic acid
  • 5-(Methoxycarbonyl)picolinic acid

Work with 5-(Methoxycarbonyl)pyridine-2-carboxylic acid

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

Dimethyl pyridine-2,5-dicarboxylate881-86-774 % similar 2,5-Pyridinedicarboxylic acid100-26-565 % similar Monomethyl terephthalate1679-64-763 % similar 6-Fluoronicotinic acid methyl ester1427-06-161 % similar Methyl 6-methylnicotinate5470-70-258 % similar Methyl 6-bromopyridine-3-carboxylate26218-78-056 % similar Methyl 6-methoxynicotinate26218-80-456 % similar Methyl 6-aminonicotinate36052-24-156 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

2-Aminoterephthalic acid10312-55-7 (4-Nitrophenyl)acetic acid104-03-0 2-Methyl-6-nitrobenzoic acid13506-76-8 2-Methoxy-4-nitrobenzaldehyde136507-15-8 1-(2-Hydroxy-5-nitrophenyl)ethanone1450-76-6 2,3-Dihydro-6-nitro-1,4-benzodioxin16498-20-7 3-Nitrophenylacetic acid1877-73-2 2-Methyl-3-nitrobenzoic acid1975-50-4

Elsewhere

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