chempirical

Chelidamic acid

C7H5NO5CAS 138-60-3183.12 g/mol

Open in Covalent MOL file
OHOOOOHHN
Carboxylic acid

Properties

Molecular formula
C7H5NO5
Molar mass
183.12 g/mol
Exact mass
183.0168 Da
Melting point
248 °C (decomposes)
logP
-0.23Crippen estimate
Polar surface area
107.5 Ų
H-bond donors / acceptors
3 / 3
Rotatable bonds
2

Identifiers

CAS number
138-60-3
SMILES
O=C(O)c1cc(=O)cc(C(=O)O)[nH]1
InChIKey
XTLJJHGQACAZMS-UHFFFAOYSA-N
InChI
InChI=1S/C7H5NO5/c9-3-1-4(6(10)11)8-5(2-3)7(12)13/h1-2H,(H,8,9)(H,10,11)(H,12,13)

Weigh it out

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

Names and synonyms

4 names
  • 2,6-Pyridinedicarboxylic acid, 1,4-dihydro-4-oxo-
  • 1,4-Dihydro-4-oxo-2,6-pyridinedicarboxylic acid
  • NSC 3983
  • 4-Oxo-1,4-dihydropyridine-2,6-dicarboxylic acid

Work with Chelidamic 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

Indole-2-carboxylic acid1477-50-548 % similar Kynurenic acid492-27-347 % similar Indole-2,5-dicarboxylic acid117140-77-946 % similar Pyrazole-3,5-dicarboxylic acid3112-31-045 % similar 5-Hydroxyindole-2-carboxylic acid21598-06-144 % similar 7-Chloro-1H-indole-2-carboxylic acid28899-75-444 % similar 5-Methylindole-2-carboxylic acid10241-97-143 % similar 5-Chloro-1H-indole-2-carboxylic acid10517-21-243 % similar

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

Same formula

3,4-Dihydroxy-5-nitrobenzaldehyde116313-85-0 5-Hydroxy-2-nitrobenzoic acid610-37-7 4-Hydroxy-3-nitrobenzoic acid616-82-0 3-Hydroxy-4-nitrobenzoic acid619-14-7 2-Hydroxy-4-nitrobenzoic acid619-19-2 3-(5-Nitro-2-furyl)acrylic acid6281-23-8 3-Nitrosalicylic acid85-38-1 5-Nitrosalicylic acid96-97-9

Elsewhere

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