6-hydroxypyridine-2-carboxylic acid

• ChemBase ID: 15113
• Molecular Formular: C6H5NO3
• Molecular Mass: 139.1088
• Monoisotopic Mass: 139.02694303
• SMILES: C(=O)(O)c1nc(O)ccc1
• Canonical SMILES: Oc1cccc(n1)C(=O)O
• InChI: InChI=1S/C6H5NO3/c8-5-3-1-2-4(7-5)6(9)10/h1-3H,(H,7,8)(H,9,10)
• InChIKey: VRCWSYYXUCKEED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-hydroxypyridine-2-carboxylic acid
• IUPAC Traditional name: 6-hydroxypyridine-2-carboxylic acid
• Synonyms: 6-Hydroxypyridine-2-carboxylic acid; 6-Hydroxypyridine-2-carboxylic acid; 6-Hydroxypicolinic acid; 6-Hydroxy-2-pyridinecarboxylic acid; 6-Hydroxy-2-pyridine carboxylic acid; 6-Hydroxypicolinic acid; 6-Hydroxypyridine-2-carboxylic acid; 6-hydroxypicolinic acid; 6-羟基吡啶-2-羧酸; 6-羟基吡啶甲酸; 6-羟基吡啶-2-羧酸; 6-羟基吡啶甲酸

Database IDs

• CAS Number: 19621-92-2
• MDL Number: MFCD00192220; MFCD08457950
• Beilstein Number: 115842
• PubChem SID: 24863659; 160978420
• PubChem CID: 242721

CALCULATED PROPERTIES

• Acid pKa: 3.6322424
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.8377989
• LogD (pH = 7.4): -2.2643287
• Log P: 1.0898988
• Molar Refractivity: 33.0797 cm^3
• Polarizability: 12.472643 Å^3
• Polar Surface Area: 70.42 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ~280 °C (dec.); 270 °C (dec.)(lit.); 270°C(dec)

Safety Information

• 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: ≥97.0% (HPLC); 95%; 97%
• Grade: purum
• Empirical Formula (Hill Notation): C6H5NO3

DETAILS

Sigma Aldrich - 384305

Packaging
25 g in poly bottle
5 g in glass bottle