5-(ethoxycarbonyl)-6-hydroxypyridine-3-sulfonic acid

• ChemBase ID: 44571
• Molecular Formular: C8H9NO6S
• Molecular Mass: 247.22516
• Monoisotopic Mass: 247.01505801
• SMILES: S(=O)(=O)(c1cc(c(nc1)O)C(=O)OCC)O
• Canonical SMILES: CCOC(=O)c1cc(cnc1O)S(=O)(=O)O
• InChI: InChI=1S/C8H9NO6S/c1-2-15-8(11)6-3-5(16(12,13)14)4-9-7(6)10/h3-4H,2H2,1H3,(H,9,10)(H,12,13,14)
• InChIKey: BXIIVRFUQABYFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(ethoxycarbonyl)-6-hydroxypyridine-3-sulfonic acid
• IUPAC Traditional name: 5-(ethoxycarbonyl)-6-hydroxypyridine-3-sulfonic acid
• Synonyms: 5-(Ethoxycarbonyl)-6-hydroxy-3-pyridinesulfonicacid; 5-(ethoxycarbonyl)-6-hydroxy-3-pyridinesulfonic acid; Ethyl 2-hydroxy-5-sulphonicotinate; Ethyl 2-hydroxy-5-sulphopyridine-3-carboxylate; 5-(Ethoxycarbonyl)-6-hydroxypyridine-3-sulphonic acid

Database IDs

• CAS Number: 334708-06-4
• MDL Number: MFCD09027192
• PubChem SID: 162049334
• PubChem CID: 22052232

CALCULATED PROPERTIES

• Acid pKa: -4.405037
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.1387423
• LogD (pH = 7.4): -1.1388296
• Log P: -1.0724193
• Molar Refractivity: 53.5919 cm^3
• Polarizability: 21.166086 Å^3
• Polar Surface Area: 113.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 238 - 240 °C; 238-240°C

Safety Information

• Storage Warning: Corrosive; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%