ethyl 4,6-dihydroxypyridine-3-carboxylate

• ChemBase ID: 42787
• Molecular Formular: C8H9NO4
• Molecular Mass: 183.16136
• Monoisotopic Mass: 183.05315777
• SMILES: c1(c(cc(nc1)O)O)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cnc(cc1O)O
• InChI: InChI=1S/C8H9NO4/c1-2-13-8(12)5-4-9-7(11)3-6(5)10/h3-4H,2H2,1H3,(H2,9,10,11)
• InChIKey: QDHHLXABEXNRJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4,6-dihydroxypyridine-3-carboxylate
• IUPAC Traditional name: ethyl 4,6-dihydroxypyridine-3-carboxylate
• Synonyms: ethyl 4,6-dihydroxypyridine-3-carboxylate; Ethyl 4,6-dihydroxynicotinate; Ethyl 4,6-dihydroxypyridine-3-carboxylate; 4,6-Dihydroxynicotinic acid ethyl ester

Database IDs

• CAS Number: 6975-44-6
• MDL Number: MFCD00834976
• PubChem SID: 162047550
• PubChem CID: 54676837

CALCULATED PROPERTIES

• Acid pKa: 10.075122
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.753172
• LogD (pH = 7.4): 1.7522862
• Log P: 1.7531852
• Molar Refractivity: 44.9503 cm^3
• Polarizability: 17.011272 Å^3
• Polar Surface Area: 79.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 206 - 208°C; 214 - 217 °C; 214-217°C
• Hydrophobicity(logP): 2.327

Safety Information

• Storage Warning: Harmful/Irritant/Corrosive; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; >97%; 95%; 95+%; 97%; 98%