ethyl 5-hydroxypyridine-3-carboxylate

• ChemBase ID: 89556
• Molecular Formular: C8H9NO3
• Molecular Mass: 167.16196
• Monoisotopic Mass: 167.05824315
• SMILES: n1cc(cc(c1)O)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cncc(c1)O
• InChI: InChI=1S/C8H9NO3/c1-2-12-8(11)6-3-7(10)5-9-4-6/h3-5,10H,2H2,1H3
• InChIKey: LFDNUOROKFFJLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-hydroxypyridine-3-carboxylate
• IUPAC Traditional name: ethyl 5-hydroxypyridine-3-carboxylate
• Synonyms: Ethyl 5-hydroxypyridine-3-carboxylate; 3-(Ethoxycarbonyl)-5-hydroxypyridine; Ethyl 5-hydroxynicotinate

Database IDs

• CAS Number: 59288-38-9
• PubChem SID: 162076433
• PubChem CID: 910016

CALCULATED PROPERTIES

• Acid pKa: 8.304724
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.80885315
• LogD (pH = 7.4): 0.76239955
• Log P: 0.812293
• Molar Refractivity: 42.6559 cm^3
• Polarizability: 16.344845 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon