4-amino(2H4)benzoic acid

• ChemBase ID: 159810
• Molecular Formular: C7H7NO2
• Molecular Mass: 137.13598
• Monoisotopic Mass: 137.04767847
• SMILES: c1c(ccc(c1)C(=O)O)N
• Canonical SMILES: OC(=O)c1ccc(cc1)N
• InChI: InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)
• InChIKey: ALYNCZNDIQEVRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino(^2H₄)benzoic acid
• IUPAC Traditional name: 4-amino(^2H₄)benzoic acid
• Synonyms: p-Aminobenzoic Acid-d4; Bacterial Vitamin H1-d4; p-Carboxyaniline-d4; p-Carboxyphenylamine-d4; Actipol-d4; Amben-d4; PABA-d4; Pabacyd-d4; Pabafilm-d4; Trichochromogenic-d4 Factor; Vitamin BX-d4; Vitamin H'-d4; 4-Aminobenzoic Acid-d4

Database IDs

• PubChem SID: 162253945
• PubChem CID: 46780143

CALCULATED PROPERTIES

• Acid pKa: 4.7698936
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.026663689
• LogD (pH = 7.4): -1.7997302
• Log P: 0.8019028
• Molar Refractivity: 38.0146 cm^3
• Polarizability: 13.830289 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Beige Solid
• Melting Point: 177-180°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - A591502

Labelled p-Aminobenzoic Acid. Widely distributed in nature as a B complex factor. Baker’s yeast contains 5 to 6 ppm, brewer’s yeast from 10 to 100 ppm. Occurs free and in ester form.

REFERENCES

• Robbins, M.L., et al.: J. Immunol., 64, 431 (1950)
• Roshick, C., et al.: J. Biol. Chem., 275, 38111 (1950)
• He, J., et al.: Chem. Biol., 10, 1225 (1950)
• Jiang, W., et al.: Science, 316, 1188 (1950)
• Zocher, G., et al.: J. Mol. Biol., 373, 65 (1950)