2-amino(2H4)benzoic acid

• ChemBase ID: 160731
• Molecular Formular: C7H7NO2
• Molecular Mass: 137.13598
• Monoisotopic Mass: 137.04767847
• SMILES: c1ccc(c(c1)C(=O)O)N
• Canonical SMILES: OC(=O)c1ccccc1N
• InChI: InChI=1S/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)
• InChIKey: RWZYAGGXGHYGMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino(^2H₄)benzoic acid
• IUPAC Traditional name: 2-amino(^2H₄)benzoic acid
• Synonyms: 2-Aminobenzoic Acid-d4; Anthranilic Acid-d4

Database IDs

• CAS Number: 60124-83-6
• PubChem SID: 162254866
• PubChem CID: 57607877

CALCULATED PROPERTIES

• Acid pKa: 4.8926735
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.60402405
• LogD (pH = 7.4): -1.1480052
• Log P: 1.4519027
• Molar Refractivity: 38.0146 cm^3
• Polarizability: 13.829278 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - A679222

Labelled analogue of Anthranilic Acid is used in the synthesis of labeled drugs of abuse for use as internal standards in quantification. Labelled Anthranilic Acid is also used in the quantitative profiling of tryptophan metabolites.

REFERENCES

• Fentiman, A.F.Jr. et al.: J. Lab. Comp. Radiopharm., 12, 69 (1976)
• Zhu, W. et al.: Anal. Bioanal. Chem., 401, 3249 (1976)