4-amino(1,2,3,4,5,6-13C6)benzoic acid

• ChemBase ID: 159811
• Molecular Formular: C7H7NO2
• Molecular Mass: 143.09190903
• Monoisotopic Mass: 143.0678075
• SMILES: [13cH]1[13c]([13cH][13cH][13c]([13cH]1)C(=O)O)N
• Canonical SMILES: OC(=O)[13c]1[13cH][13cH][13c]([13cH][13cH]1)N
• InChI: InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)/i1+1,2+1,3+1,4+1,5+1,6+1
• InChIKey: ALYNCZNDIQEVRV-IDEBNGHGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino(1,2,3,4,5,6-^1^3C₆)benzoic acid
• IUPAC Traditional name: 4-amino(1,2,3,4,5,6-^1^3C₆)benzoic acid
• Synonyms: p-Aminobenzoic Acid-13C6; Bacterial Vitamin H1-13C6; p-Carboxyaniline-13C6; p-Carboxyphenylamine-13C6; Actipol-13C6; Amben-13C6; PABA-13C6; Pabacyd-13C6; Pabafilm-13C6; Trichochromogenic Factor-13C6; Vitamin BX-13C6; Vitamin H'-13C6; 4-Aminobenzoic Acid-13C6

Database IDs

• PubChem SID: 162253946
• PubChem CID: 10606850

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: 13.808248 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - A591503

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)