chempirical

6-(4-Pyridyl)terephthalic acid

C13H9NO4CAS 1238617-40-7243.22 g/mol

Open in Covalent MOL file
OOHNOHO
Carboxylic acid

Properties

Molecular formula
C13H9NO4
Molar mass
243.22 g/mol
Exact mass
243.0532 Da
logP
2.15Crippen estimate
Polar surface area
87.5 Ų
H-bond donors / acceptors
2 / 3
Rotatable bonds
3

Identifiers

CAS number
1238617-40-7
SMILES
C1=CC(=C(C=C1C(=O)O)C2=CC=NC=C2)C(=O)O
InChIKey
HKLXQHZNQUNGEK-UHFFFAOYSA-N
InChI
InChI=1S/C13H9NO4/c15-12(16)9-1-2-10(13(17)18)11(7-9)8-3-5-14-6-4-8/h1-7H,(H,15,16)(H,17,18)

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Names and synonyms

1 names
  • 2-(Pyridin-4-yl)terephthalic acid

Work with 6-(4-Pyridyl)terephthalic 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

4-(4-Pyridyl)benzoic acid4385-76-662 % similar Trimellitic acid528-44-956 % similar Isonicotinic acid55-22-155 % similar 1,2,4,5-Tetrakis(4-carboxyphenyl)benzene1078153-58-851 % similar Bromoterephthalic acid586-35-650 % similar 4-Hydroxyisophthalic acid636-46-447 % similar 4-Bromo-1,3-benzenedicarboxylic acid6939-93-146 % similar Cinchomeronic acid490-11-946 % similar

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

Elsewhere

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