chempirical

3,4-Diaminobenzoic acid

C7H8N2O2CAS 619-05-6152.15 g/mol

Open in Covalent MOL file
H2NOOHH2N
Carboxylic acidPrimary amine

Properties

Molecular formula
C7H8N2O2
Molar mass
152.15 g/mol
Exact mass
152.0586 Da
Melting point
210–211 °C
logP
0.55Crippen estimate
Polar surface area
89.3 Ų
H-bond donors / acceptors
3 / 3
Rotatable bonds
1

Identifiers

CAS number
619-05-6
SMILES
Nc1ccc(C(=O)O)cc1N
InChIKey
HEMGYNNCNNODNX-UHFFFAOYSA-N
InChI
InChI=1S/C7H8N2O2/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3H,8-9H2,(H,10,11)

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Names and synonyms

5 names
  • Benzoic acid, 3,4-diamino-
  • 4-Carboxy-o-phenylenediamine
  • 4-Carboxy-1,2-diaminobenzene
  • 4-Carboxy-1,2-benzenediamine
  • 4-Carboxyphenyldiamine

Work with 3,4-Diaminobenzoic 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-Aminoterephthalic acid10312-55-775 % similar 3-Amino-4-hydroxybenzoic acid1571-72-870 % similar 4-Amino-3-mercaptobenzoic acid14543-45-468 % similar 4-Amino-3-iodobenzoic acid2122-63-668 % similar 3-Amino-4-fluorobenzoic acid2365-85-768 % similar 3-Amino-4-methylbenzoic acid2458-12-068 % similar 4-Amino-3-methylbenzoic acid2486-70-668 % similar 4-Amino-3-chlorobenzoic acid2486-71-768 % similar

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

Same formula

N-Methyl-4-nitroaniline100-15-2 4-Methyl-3-nitroaniline119-32-4 2,6-Dimethyl-3-nitropyridine15513-52-7 4,6-Dimethyl-5-pyrimidinecarboxylic acid157335-93-8 6-Amino-4-methyl-3-pyridinecarboxylic acid179555-11-4 N-(Hydroxymethyl)nicotinamide3569-99-1 Methyl 3-amino-2-pyridinecarboxylate36052-27-4 3-Hydrazinobenzoic acid38235-71-1

Elsewhere

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