(1,2,3,4,5,6-13C6)benzene-1,4-dicarboxylic acid

• ChemBase ID: 178170
• Molecular Formular: C8H6O4
• Molecular Mass: 174.0720787
• Monoisotopic Mass: 174.05344738
• SMILES: [13cH]1[13c]([13cH][13cH][13c]([13cH]1)[13C](=O)O)[13C](=O)O
• Canonical SMILES: O[13C](=O)[13c]1[13cH][13cH][13c]([13cH][13cH]1)[13C](=O)O
• InChI: InChI=1S/C8H6O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h1-4H,(H,9,10)(H,11,12)/i1+1,2+1,3+1,4+1,5+1,6+1,7+1,8+1
• InChIKey: KKEYFWRCBNTPAC-LLXNCONNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1,2,3,4,5,6-^1^3C₆)benzene-1,4-dicarboxylic acid
• IUPAC Traditional name: (1,2,3,4,5,6-^1^3C₆)benzene-1,4-dicarboxylic acid
• Synonyms: 1,4-Benzenedicarboxylic Acid-13C8; 1,4-Dicarboxybenzene-13C8; 4-Carboxybenzoic Acid-13C8; Amoco TA 33-13C8; NSC 36973-13C8; QTA-13C8; S-LOP-13C8; TA 33LP-13C8; TPA-13C8; WR 16262-13C8; p-Benzenedicarboxylic Acid-13C8; p-Carboxybenzoic Acid-13C8; p-Dicarboxybenzene-13C8; p-Phthalic Acid-13C8; Terephthalic Acid-13C8

Database IDs

• PubChem SID: 164234080
• PubChem CID: 71752368

CALCULATED PROPERTIES

• Acid pKa: 3.3203664
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.8564599
• LogD (pH = 7.4): -4.906516
• Log P: 1.2884116
• Molar Refractivity: 40.5704 cm^3
• Polarizability: 15.081857 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - T112502

Labelled Terephthalic acid (T112500). Terephthalic acid is a benzenepolycarboxylic acid with potential anti-hemorrhagic properties.

REFERENCES

• Veronese, E., et al.: Phytomedicine, 12, 123 (2005)
• Panfoli, I., et al.: Toxins, 2, 417 (2005)
• Aung, H., et al.: Bioorg. Med. Chem., 19, 2392 (2005)