5-(ethoxycarbonyl)-2,6-dimethylpyridine-3-carboxylic acid

• ChemBase ID: 123870
• Molecular Formular: C11H13NO4
• Molecular Mass: 223.22522
• Monoisotopic Mass: 223.0844579
• SMILES: c1(cc(c(nc1C)C)C(=O)OCC)C(=O)O
• Canonical SMILES: CCOC(=O)c1cc(C(=O)O)c(nc1C)C
• InChI: InChI=1S/C11H13NO4/c1-4-16-11(15)9-5-8(10(13)14)6(2)12-7(9)3/h5H,4H2,1-3H3,(H,13,14)
• InChIKey: UXGIEYNFUOSRFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(ethoxycarbonyl)-2,6-dimethylpyridine-3-carboxylic acid
• IUPAC Traditional name: 5-(ethoxycarbonyl)-2,6-dimethylpyridine-3-carboxylic acid
• Synonyms: 5-(ethoxycarbonyl)-2,6-dimethylnicotinic acid

Database IDs

• PubChem SID: 162218223
• PubChem CID: 11106968

CALCULATED PROPERTIES

• Acid pKa: 2.000246
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.94831496
• LogD (pH = 7.4): -2.295184
• Log P: -0.4139864
• Molar Refractivity: 57.1142 cm^3
• Polarizability: 21.630476 Å^3
• Polar Surface Area: 76.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true