4-hydroxypyridine-3-sulfonic acid

• ChemBase ID: 76864
• Molecular Formular: C5H5NO4S
• Molecular Mass: 175.1625
• Monoisotopic Mass: 174.99392865
• SMILES: S(=O)(=O)(c1c(ccnc1)O)O
• Canonical SMILES: Oc1ccncc1S(=O)(=O)O
• InChI: InChI=1S/C5H5NO4S/c7-4-1-2-6-3-5(4)11(8,9)10/h1-3H,(H,6,7)(H,8,9,10)
• InChIKey: AZRCSTMIVMQIPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxypyridine-3-sulfonic acid
• IUPAC Traditional name: 4-hydroxypyridine-3-sulfonic acid
• Synonyms: 4-Hydroxypyridine-3-sulfonic acid; 4-Hydroxypyridine-3-sulphonic acid; 4-Hydroxypyridine-3-sulfonic acid; 4-羟基吡啶-3-磺酸

Database IDs

• CAS Number: 51498-37-4
• EC Number: 257-243-2
• MDL Number: MFCD02093473
• Beilstein Number: 7904
• PubChem SID: 162041766
• PubChem CID: 3016673

CALCULATED PROPERTIES

• Acid pKa: -4.618203
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.0930383
• LogD (pH = 7.4): -2.093952
• Log P: -1.8787478
• Molar Refractivity: 36.5045 cm^3
• Polarizability: 14.816851 Å^3
• Polar Surface Area: 87.49 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300°C

Safety Information

• Storage Warning: Corrosive; Light Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: UN3261
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

Product Information

• Purity: 97%; 98%