chempirical

3,5-Dicarboxyaniline

C8H7NO4CAS 99-31-0181.15 g/mol

Open in Covalent MOL file
NH2OOHOOH
Carboxylic acidPrimary amine

Properties

Molecular formula
C8H7NO4
Molar mass
181.15 g/mol
Exact mass
181.0375 Da
Melting point
360 °C
logP
0.67Crippen estimate
Polar surface area
100.6 Ų
H-bond donors / acceptors
3 / 3
Rotatable bonds
2

Identifiers

CAS number
99-31-0
SMILES
Nc1cc(C(=O)O)cc(C(=O)O)c1
InChIKey
KBZFDRWPMZESDI-UHFFFAOYSA-N
InChI
InChI=1S/C8H7NO4/c9-6-2-4(7(10)11)1-5(3-6)8(12)13/h1-3H,9H2,(H,10,11)(H,12,13)

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Names and synonyms

9 names
  • 1,3-Benzenedicarboxylic acid, 5-amino-
  • Isophthalic acid, 5-amino-
  • 5-Amino-1,3-benzenedicarboxylic acid
  • 5-Aminoisophthalic acid
  • 5-Aminoisophthalate
  • NSC 60141
  • Aniline-3,5-dicarboxylic acid
  • 3-Aminoisophthalic acid
  • 5-Amino-m-phthalic acid

Work with 3,5-Dicarboxyaniline

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

3,5-Diaminobenzoic acid535-87-591 % similar 3,5-Diaminobenzoic acid dihydrochloride618-56-480 % similar 3-Amino-5-hydroxybenzoic acid76045-71-174 % similar 3-Amino-5-chlorobenzoic acid21961-30-871 % similar Trimesic acid554-95-071 % similar 1-Methyl 5-amino-1,3-benzenedicarboxylate28179-47-768 % similar 3-Amino-5-carboxylphenylboronic acid116378-40-667 % similar 3-Amino-5-(trifluoromethyl)benzoic acid328-68-765 % 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 5-Methyl 2,5-pyridinedicarboxylate17874-79-2 3-Nitrophenylacetic acid1877-73-2

Elsewhere

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