(2,3,4,5,6-13C5)pyridine-2,5-dicarboxylic acid

• ChemBase ID: 177152
• Molecular Formular: C7H5NO4
• Molecular Mass: 174.06748387
• Monoisotopic Mass: 174.04534151
• SMILES: [13cH]1[13c](n[13cH][13c]([13cH]1)[13C](=O)O)[13C](=O)O
• Canonical SMILES: O[13C](=O)[13c]1[13cH][13cH][13c]([13cH]n1)[13C](=O)O
• InChI: InChI=1S/C7H5NO4/c9-6(10)4-1-2-5(7(11)12)8-3-4/h1-3H,(H,9,10)(H,11,12)/i1+1,2+1,3+1,4+1,5+1,6+1,7+1
• InChIKey: LVPMIMZXDYBCDF-BNUYUSEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,3,4,5,6-^1^3C₅)pyridine-2,5-dicarboxylic acid
• IUPAC Traditional name: (2,3,4,5,6-^1^3C₅)pyridine-2,5-dicarboxylic acid
• Synonyms: 2,5-Dicarboxypyridine-13C7; Isocinchomeronic Acid-13C7; NSC 177-13C7; 2,5-Pyridinedicarboxylic Acid-13C7

Database IDs

• CAS Number: 1189695-39-3
• PubChem SID: 164233062
• PubChem CID: 45040304

CALCULATED PROPERTIES

• Acid pKa: 0.55471736
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.2977848
• LogD (pH = 7.4): -6.1732473
• Log P: 0.45658952
• Molar Refractivity: 38.0415 cm^3
• Polarizability: 14.276121 Å^3
• Polar Surface Area: 87.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol; Water
• Apperance: White Solid
• Melting Point: 258.5-259°C dec.

DETAILS

Toronto Research Chemicals - P991644

Labelled 2,5-Pyridinedicarboxylic Acid (P991640). 2,5-Pyridinedicarboxylic acid is used in the preparation of new 2,5-pyridinedicarboxylic acids derivatives as antiviral agents.

REFERENCES

• Pocker, Y., et al.: Biochemistry, 19, 2045 (1980)
• Flint, D., et al.: J. Biol. Chem., 268, 22369 (1980)