2-(ethoxycarbonyl)pyridine-4-carboxylic acid

• ChemBase ID: 796697
• Molecular Formular: C9H9NO4
• Molecular Mass: 195.17206
• Monoisotopic Mass: 195.05315777
• SMILES: OC(=O)c1cc(ncc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cc(ccn1)C(=O)O
• InChI: InChI=1S/C9H9NO4/c1-2-14-9(13)7-5-6(8(11)12)3-4-10-7/h3-5H,2H2,1H3,(H,11,12)
• InChIKey: RPTHUWLNMZSRBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(ethoxycarbonyl)pyridine-4-carboxylic acid
• IUPAC Traditional name: 2-(ethoxycarbonyl)pyridine-4-carboxylic acid
• Synonyms: 2-(Ethoxycarbonyl)isonicotinic acid

Database IDs

• CAS Number: 142074-49-5

CALCULATED PROPERTIES

• Acid pKa: 3.572336
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.9629914
• LogD (pH = 7.4): -2.3932884
• Log P: 0.9592915
• Molar Refractivity: 47.5592 cm^3
• Polarizability: 18.132784 Å^3
• Polar Surface Area: 76.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%