ethyl 3-hydroxypyridine-4-carboxylate

• ChemBase ID: 65725
• Molecular Formular: C8H9NO3
• Molecular Mass: 167.16196
• Monoisotopic Mass: 167.05824315
• SMILES: c1cc(c(cn1)O)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1ccncc1O
• InChI: InChI=1S/C8H9NO3/c1-2-12-8(11)6-3-4-9-5-7(6)10/h3-5,10H,2H2,1H3
• InChIKey: XIBQCRQYVCFUFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-hydroxypyridine-4-carboxylate
• IUPAC Traditional name: ethyl 3-hydroxypyridine-4-carboxylate
• Synonyms: Ethyl 3-hydroxyisonicotinate; Ethyl 3-hydroxypyridine-4-carboxylate; 4-(Ethoxycarbonyl)-3-hydroxypyridine

Database IDs

• CAS Number: 18342-97-7
• MDL Number: MFCD09702483
• PubChem SID: 162031464
• PubChem CID: 12326192

CALCULATED PROPERTIES

• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 8.933566
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4543977
• LogD (pH = 7.4): 1.4492568
• Log P: 1.462293
• Molar Refractivity: 42.6559 cm^3
• Polarizability: 16.346766 Å^3

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%