4-hydroxypyridine-2,6-dicarboxylic acid

• ChemBase ID: 89554
• Molecular Formular: C7H5NO5
• Molecular Mass: 183.1183
• Monoisotopic Mass: 183.01677227
• SMILES: n1c(cc(cc1C(=O)O)O)C(=O)O
• Canonical SMILES: Oc1cc(nc(c1)C(=O)O)C(=O)O
• InChI: InChI=1S/C7H5NO5/c9-3-1-4(6(10)11)8-5(2-3)7(12)13/h1-2H,(H,8,9)(H,10,11)(H,12,13)
• InChIKey: XTLJJHGQACAZMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxypyridine-2,6-dicarboxylic acid
• IUPAC Traditional name: 4-hydroxypyridine-2,6-dicarboxylic acid
• Synonyms: 2,6-Dicarboxy-4-hydroxypyridine; 4-Hydroxypyridine-2,6-dicarboxylic acid; CHELIDAMIC ACID; 1,4-Dihydro-4-oxo-2,6-pyridinedicarboxylic acid hydrate; 4-Hydroxypyridine-2,6-dicarboxylic acid hydrate; Chelidamic acid hydrate; 白屈氨酸水合物

Database IDs

• CAS Number: 138-60-3; 499-51-4
• EC Number: 205-335-8
• MDL Number: MFCD00066478
• PubChem SID: 162076431
• PubChem CID: 8743

CALCULATED PROPERTIES

• Acid pKa: -1.348252
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -3.411342
• LogD (pH = 7.4): -6.17732
• Log P: 0.5388745
• Molar Refractivity: 39.6504 cm^3
• Polarizability: 14.9814415 Å^3
• Polar Surface Area: 107.72 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ca 260°C dec.

Safety Information

• Storage Warning: Irritant/Store under Argon
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%

DETAILS

MP Biomedicals - 05205231

MP Biomedicals Rare Chemical collection