6-(ethoxycarbonyl)pyridine-2-carboxylic acid

• ChemBase ID: 113170
• Molecular Formular: C9H9NO4
• Molecular Mass: 195.17206
• Monoisotopic Mass: 195.05315777
• SMILES: n1c(C(=O)O)cccc1C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cccc(n1)C(=O)O
• InChI: InChI=1S/C9H9NO4/c1-2-14-9(13)7-5-3-4-6(10-7)8(11)12/h3-5H,2H2,1H3,(H,11,12)
• InChIKey: MFCXAUVIKVGIFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(ethoxycarbonyl)pyridine-2-carboxylic acid
• IUPAC Traditional name: 6-(ethoxycarbonyl)pyridine-2-carboxylic acid
• Synonyms: 6-(Ethoxycarbonyl)pyridine-2-carboxylic acid; 2,6-Pyridinedicarboxylatemonoethylester; 6-(Ethoxycarbonyl)picolinic acid

Database IDs

• CAS Number: 21855-16-3
• MDL Number: MFCD00806154
• PubChem SID: 162098774
• PubChem CID: 3594444

CALCULATED PROPERTIES

• Acid pKa: 3.610481
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5772555
• LogD (pH = 7.4): -2.0073235
• Log P: 1.3451419
• Molar Refractivity: 47.1872 cm^3
• Polarizability: 18.138226 Å^3
• Polar Surface Area: 76.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.555

Product Information

• Purity: 95+%