5-chloro-6-ethoxypyridine-3-carboxylic acid

• ChemBase ID: 273784
• Molecular Formular: C8H8ClNO3
• Molecular Mass: 201.60702
• Monoisotopic Mass: 201.0192708
• SMILES: c1(C(=O)O)cc(c(nc1)OCC)Cl
• Canonical SMILES: CCOc1ncc(cc1Cl)C(=O)O
• InChI: InChI=1S/C8H8ClNO3/c1-2-13-7-6(9)3-5(4-10-7)8(11)12/h3-4H,2H2,1H3,(H,11,12)
• InChIKey: KFJJKOQGQVNZEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-6-ethoxypyridine-3-carboxylic acid
• IUPAC Traditional name: 5-chloro-6-ethoxypyridine-3-carboxylic acid
• Synonyms: 5-chloro-6-ethoxypyridine-3-carboxylic acid

Database IDs

• MDL Number: MFCD09737472
• PubChem SID: 164329694
• PubChem CID: 16790695

CALCULATED PROPERTIES

• Acid pKa: 3.7473905
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.057677247
• LogD (pH = 7.4): -1.4750031
• Log P: 1.8107952
• Molar Refractivity: 47.4874 cm^3
• Polarizability: 18.159622 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 214 - 216°C
• Hydrophobicity(logP): 2.608

Product Information

• Purity: 95%