5-(ethoxycarbonyl)-2-methylpyridine-3-carboxylic acid

• ChemBase ID: 243276
• Molecular Formular: C10H11NO4
• Molecular Mass: 209.19864
• Monoisotopic Mass: 209.06880784
• SMILES: c1(cc(C(=O)OCC)cnc1C)C(=O)O
• Canonical SMILES: CCOC(=O)c1cnc(c(c1)C(=O)O)C
• InChI: InChI=1S/C10H11NO4/c1-3-15-10(14)7-4-8(9(12)13)6(2)11-5-7/h4-5H,3H2,1-2H3,(H,12,13)
• InChIKey: MSQHZKSFFAUENN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(ethoxycarbonyl)-2-methylpyridine-3-carboxylic acid
• IUPAC Traditional name: 5-(ethoxycarbonyl)-2-methylpyridine-3-carboxylic acid
• Synonyms: 5-(ethoxycarbonyl)-2-methylpyridine-3-carboxylic acid

Database IDs

• MDL Number: MFCD18256583
• PubChem SID: 164299186
• PubChem CID: 69457957

CALCULATED PROPERTIES

• Acid pKa: 3.6896062
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0705951
• LogD (pH = 7.4): -2.4647954
• Log P: 0.59471834
• Molar Refractivity: 52.5227 cm^3
• Polarizability: 19.877699 Å^3
• Polar Surface Area: 76.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199 - 201°C
• Hydrophobicity(logP): 1.542

Product Information

• Purity: 95%