4-Aminobenzoic acid

An aromatic amino acid derivative that serves as a precursor in bacterial folate biosynthesis. It is incorporated into dihydropteroate by dihydropteroate synthase (DHPS) and is therefore essential for folate synthesis in many microorganisms. PABA was formerly used in sunscreen formulations as a UVB absorber and has also been used as an intermediate in pharmaceutical and chemical synthesis

Compound Structure

CAS Number: 150-13-0

Molecular Mass: 137.14 g/mol

Formula: C7H7NO2

Smiles: Nc1ccc(C(=O)O)cc1

Synonymes:

Bioactivity: Bacterial folate biosynthesis precursor; substrate of dihydropteroate synthase (DHPS)

Solubility in Different Solvents

Solvent Temperature [K] Crystal form Solubility [mg/mL] Reference
1,4-Dioxane 298.25 - 117.0 [24]
1,4-Dioxane 301.25 - 126.0 [24]
1,4-Dioxane 304.65 - 140.0 [24]
1,4-Dioxane 311.55 - 164.0 [24]
1,4-Dioxane 317.75 - 189.6 [24]
1,4-Dioxane 320.65 - 204.8 [24]
1,4-Dioxane 324.85 - 225.9 [24]
1,4-Dioxane 326.35 - 233.7 [24]

Molecule 3D descriptors

Descriptor Value
PMI1 130.9421
PMI2 641.4426
PMI3 771.8618
NPR1 0.1696
NPR2 0.8310
RadiusOfGyration 2.3728
InertialShapeFactor 0.0063
Eccentricity 0.9855
Asphericity 0.5773
SpherocityIndex 0.0031
PBF 0.0627