5-hydroxypyridine-2-carboxylic acid

• ChemBase ID: 67109
• Molecular Formular: C6H5NO3
• Molecular Mass: 139.1088
• Monoisotopic Mass: 139.02694303
• SMILES: c1(ccc(cn1)O)C(=O)O
• Canonical SMILES: Oc1ccc(nc1)C(=O)O
• InChI: InChI=1S/C6H5NO3/c8-4-1-2-5(6(9)10)7-3-4/h1-3,8H,(H,9,10)
• InChIKey: CGRRUFNHHQCLDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydroxypyridine-2-carboxylic acid
• IUPAC Traditional name: 5-hydroxypyridine-2-carboxylic acid
• Synonyms: 5-Hydroxy-pyridine-2-carboxylic acid; 5-Hydroxy-2-pyridinecarboxylic Acid; 5-Hydroxypicolinic acid; 5-Hydroxypicolinic acid; 5-Hydroxypyridine-2-carboxylic acid 98%

Database IDs

• CAS Number: 15069-92-8
• MDL Number: MFCD00661309
• PubChem SID: 162032845
• PubChem CID: 268740

CALCULATED PROPERTIES

• Acid pKa: 1.1938452
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.20936
• LogD (pH = 7.4): -2.66732
• Log P: -0.8180845
• Molar Refractivity: 32.7662 cm^3
• Polarizability: 12.469885 Å^3
• Polar Surface Area: 70.42 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; DMSO; Ethanol; Methanol
• Apperance: Pale Yellow Solid
• Melting Point: 260-262°C; 260-264°C
• Partition Coefficient: 0.0030

Safety Information

• Storage Condition: Hygroscopic, Refrigerator, Under Inert Atmosphere
• Storage Warning: IRRITANT; Irritant; Stable at Room Temperature
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%

DETAILS

Toronto Research Chemicals - H951275

A useful synthetic intermediate.