5-(ethoxycarbonyl)-6-methylpyridine-2-carboxylic acid

• ChemBase ID: 255436
• Molecular Formular: C10H11NO4
• Molecular Mass: 209.19864
• Monoisotopic Mass: 209.06880784
• SMILES: c1(c(nc(C(=O)O)cc1)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1ccc(nc1C)C(=O)O
• InChI: InChI=1S/C10H11NO4/c1-3-15-10(14)7-4-5-8(9(12)13)11-6(7)2/h4-5H,3H2,1-2H3,(H,12,13)
• InChIKey: AEIKVEPDWZNINS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(ethoxycarbonyl)-6-methylpyridine-2-carboxylic acid
• IUPAC Traditional name: 5-(ethoxycarbonyl)-6-methylpyridine-2-carboxylic acid
• Synonyms: 5-(ethoxycarbonyl)-6-methylpyridine-2-carboxylic acid

Database IDs

• MDL Number: MFCD09971576
• PubChem SID: 164311346
• PubChem CID: 25672013

CALCULATED PROPERTIES

• Acid pKa: 0.791557
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.72448254
• LogD (pH = 7.4): -2.0729144
• Log P: 0.094345294
• Molar Refractivity: 52.1507 cm^3
• Polarizability: 19.883886 Å^3
• Polar Surface Area: 76.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 88 - 90°C
• Hydrophobicity(logP): 2.262

Product Information

• Purity: 95%