chempirical

1,4,5,8-Naphthalenetetracarboxylic acid

C14H8O8CAS 128-97-2304.21 g/mol

Open in Covalent MOL file
OHOOOHOOHOOH
Carboxylic acid

Properties

Molecular formula
C14H8O8
Molar mass
304.21 g/mol
Exact mass
304.0219 Da
Melting point
180 °C
logP
1.63Crippen estimate
Polar surface area
149.2 Ų
H-bond donors / acceptors
4 / 4
Rotatable bonds
4

Identifiers

CAS number
128-97-2
SMILES
O=C(O)c1ccc(C(=O)O)c2c(C(=O)O)ccc(C(=O)O)c12
InChIKey
OLAPPGSPBNVTRF-UHFFFAOYSA-N
InChI
InChI=1S/C14H8O8/c15-11(16)5-1-2-6(12(17)18)10-8(14(21)22)4-3-7(9(5)10)13(19)20/h1-4H,(H,15,16)(H,17,18)(H,19,20)(H,21,22)

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Names and synonyms

3 names
  • Tetra acid
  • 1,4,5,8-Tetracarboxynaphthalene
  • NSC 66207

Work with 1,4,5,8-Naphthalenetetracarboxylic 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

2,3-Dihydroxy-1,4-benzenedicarboxylic acid19829-72-264 % similar Phthalic acid88-99-362 % similar 1,4-Naphthalenedicarboxylic acid605-70-961 % similar 3,3′,4,4′-Biphenyltetracarboxylic acid22803-05-058 % similar Trimellitic acid528-44-956 % similar Ammonium phthalate523-24-054 % similar Hemimellitic acid569-51-754 % similar 4-Hydroxyphthalic acid610-35-554 % similar

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

Elsewhere

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