3-(ethoxycarbonyl)pyridine-2-carboxylic acid

• ChemBase ID: 810646
• Molecular Formular: C9H9NO4
• Molecular Mass: 195.17206
• Monoisotopic Mass: 195.05315777
• SMILES: n1c(c(ccc1)C(=O)OCC)C(=O)O
• Canonical SMILES: CCOC(=O)c1cccnc1C(=O)O
• InChI: InChI=1S/C9H9NO4/c1-2-14-9(13)6-4-3-5-10-7(6)8(11)12/h3-5H,2H2,1H3,(H,11,12)
• InChIKey: VINXSNWRISYGPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(ethoxycarbonyl)pyridine-2-carboxylic acid
• IUPAC Traditional name: 3-(ethoxycarbonyl)pyridine-2-carboxylic acid
• Synonyms: ETHYL 2-CARBOXYPYRIDINE-3-CARBOXYLATE

CALCULATED PROPERTIES

• Acid pKa: 0.59538835
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8233744
• LogD (pH = 7.4): -2.2073824
• Log P: 1.1592915
• Molar Refractivity: 47.5592 cm^3
• Polarizability: 18.1353 Å^3
• Polar Surface Area: 76.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%