5-chloro-6-(ethoxycarbonyl)pyridine-3-carboxylic acid

• ChemBase ID: 50769
• Molecular Formular: C9H8ClNO4
• Molecular Mass: 229.61712
• Monoisotopic Mass: 229.01418542
• SMILES: c1(ncc(C(=O)O)cc1Cl)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1ncc(cc1Cl)C(=O)O
• InChI: InChI=1S/C9H8ClNO4/c1-2-15-9(14)7-6(10)3-5(4-11-7)8(12)13/h3-4H,2H2,1H3,(H,12,13)
• InChIKey: UDGFFHKENYPIQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-6-(ethoxycarbonyl)pyridine-3-carboxylic acid
• IUPAC Traditional name: 5-chloro-6-(ethoxycarbonyl)pyridine-3-carboxylic acid
• Synonyms: 5-Chloro-6-(ethoxycarbonyl)nicotinic acid

Database IDs

• MDL Number: MFCD14581661
• PubChem SID: 162055532
• PubChem CID: 45588059

CALCULATED PROPERTIES

• Acid pKa: 3.6577346
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.27633074
• LogD (pH = 7.4): -1.7586874
• Log P: 1.5633363
• Molar Refractivity: 52.364 cm^3
• Polarizability: 20.129934 Å^3
• Polar Surface Area: 76.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 187 - 189 °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%