ethyl 4,6-dihydroxy-2-(trifluoromethyl)pyridine-3-carboxylate

• ChemBase ID: 43814
• Molecular Formular: C9H8F3NO4
• Molecular Mass: 251.1593296
• Monoisotopic Mass: 251.0405424
• SMILES: c1(c(c(cc(n1)O)O)C(=O)OCC)C(F)(F)F
• Canonical SMILES: CCOC(=O)c1c(O)cc(nc1C(F)(F)F)O
• InChI: InChI=1S/C9H8F3NO4/c1-2-17-8(16)6-4(14)3-5(15)13-7(6)9(10,11)12/h3H,2H2,1H3,(H2,13,14,15)
• InChIKey: QZEXFLHXHOIAAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4,6-dihydroxy-2-(trifluoromethyl)pyridine-3-carboxylate
• IUPAC Traditional name: ethyl 4,6-dihydroxy-2-(trifluoromethyl)pyridine-3-carboxylate
• Synonyms: Ethyl 4,6-dihydroxy-2-(trifluoromethyl)nicotinate

Database IDs

• CAS Number: 103900-77-2
• MDL Number: MFCD09881353
• PubChem SID: 162048577
• PubChem CID: 54717818

CALCULATED PROPERTIES

• Acid pKa: 9.75672
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.0168605
• LogD (pH = 7.4): 3.0150182
• Log P: 3.016884
• Molar Refractivity: 50.552 cm^3
• Polarizability: 18.499722 Å^3
• Polar Surface Area: 79.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 217 - 219 °C; 217-219°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%