pyridine-2,5-dicarboxylic acid

• ChemBase ID: 69354
• Molecular Formular: C7H5NO4
• Molecular Mass: 167.1189
• Monoisotopic Mass: 167.02185765
• SMILES: c1(ccc(cn1)C(=O)O)C(=O)O
• Canonical SMILES: OC(=O)c1ccc(cn1)C(=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)
• InChIKey: LVPMIMZXDYBCDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pyridine-2,5-dicarboxylic acid
• IUPAC Traditional name: 2,5-pyridinedicarboxylic acid
• Synonyms: 2,5-Pyridinedicarboxylic acid; ISOCINCHOMERONIC ACID; pyridine-2,5-dicarboxylic acid; 2,5-Dicarboxypyridine; NSC 177; 2,5-Pyridinedicarboxylic acid; Isocinchomeronic acid; 吡啶-2,5-二羧酸; 2,5-吡啶二羧酸

Database IDs

• CAS Number: 100-26-5
• EC Number: 202-834-2
• MDL Number: MFCD00006297
• Beilstein Number: 131697
• PubChem SID: 24898759; 24888040; 162035080
• PubChem CID: 7493

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

• Melting Point: 242-247 °C (dec.)(lit.)

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98.0% (T); 95+%; 98%; 98-99%
• Grade: purum
• Empirical Formula (Hill Notation): C7H5NO4

DETAILS

MP Biomedicals - 02151986

Purity: 98-99%

MP Biomedicals - 05201412

MP Biomedicals Rare Chemical collection

Sigma Aldrich - P63603

Packaging
100 g in poly bottle

Toronto Research Chemicals - P991640

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)