chempirical

3,5-Diaminobenzoic acid dihydrochloride

C7H10Cl2N2O2CAS 618-56-4225.07 g/mol

Open in Covalent MOL file
HClHClNH2NH2OOH
Carboxylic acidPrimary amine

Properties

Molecular formula
C7H10Cl2N2O2
Molar mass
225.07 g/mol
Exact mass
224.0119 Da
Melting point
185 °C (decomposes)
logP
1.39Crippen estimate
Polar surface area
89.3 Ų
H-bond donors / acceptors
3 / 3
Rotatable bonds
1

Identifiers

CAS number
618-56-4
SMILES
Cl.Cl.Nc1cc(N)cc(C(=O)O)c1
InChIKey
IGPLRBRBTUNCRT-UHFFFAOYSA-N
InChI
InChI=1S/C7H8N2O2.2ClH/c8-5-1-4(7(10)11)2-6(9)3-5;;/h1-3H,8-9H2,(H,10,11);2*1H

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Names and synonyms

2 names
  • Benzoic acid, 3,5-diamino-, hydrochloride (1:2)
  • Benzoic acid, 3,5-diamino-, dihydrochloride

Work with 3,5-Diaminobenzoic acid dihydrochloride

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 acid535-87-588 % similar 3,5-Dicarboxyaniline99-31-080 % similar 3-Aminobenzoic acid hydrochloride15151-51-668 % similar 3-Amino-5-hydroxybenzoic acid76045-71-167 % similar 3-Amino-5-chlorobenzoic acid21961-30-865 % similar 3-Amino-5-carboxylphenylboronic acid116378-40-661 % similar 3-Amino-5-(trifluoromethyl)benzoic acid328-68-759 % similar 3-Aminobenzoic acid99-05-858 % similar

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

Elsewhere

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