2-ethoxypyridine-4-carboxylic acid

• ChemBase ID: 276575
• Molecular Formular: C8H9NO3
• Molecular Mass: 167.16196
• Monoisotopic Mass: 167.05824315
• SMILES: C(=O)(c1cc(ncc1)OCC)O
• Canonical SMILES: CCOc1cc(ccn1)C(=O)O
• InChI: InChI=1S/C8H9NO3/c1-2-12-7-5-6(8(10)11)3-4-9-7/h3-5H,2H2,1H3,(H,10,11)
• InChIKey: ZGGJYLYCHXPTRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethoxypyridine-4-carboxylic acid
• IUPAC Traditional name: 2-ethoxypyridine-4-carboxylic acid
• Synonyms: 2-ethoxypyridine-4-carboxylic acid; 2-ETHOXYISONICOTINIC ACID

Database IDs

• CAS Number: 91940-86-2
• MDL Number: MFCD04115719
• PubChem SID: 164332485
• PubChem CID: 592401

CALCULATED PROPERTIES

• Acid pKa: 3.5713603
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.71745723
• LogD (pH = 7.4): -2.1464922
• Log P: 1.2067505
• Molar Refractivity: 42.6826 cm^3
• Polarizability: 16.174868 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 171 - 173°C
• Hydrophobicity(logP): 2.112

Product Information

• Purity: 95%; 98%