6-ethoxypyridine-3-carboxylic acid

• ChemBase ID: 31514
• Molecular Formular: C8H9NO3
• Molecular Mass: 167.16196
• Monoisotopic Mass: 167.05824315
• SMILES: c1(C(=O)O)cnc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cn1)C(=O)O
• InChI: InChI=1S/C8H9NO3/c1-2-12-7-4-3-6(5-9-7)8(10)11/h3-5H,2H2,1H3,(H,10,11)
• InChIKey: RAMUDXNFZBUNHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethoxypyridine-3-carboxylic acid
• IUPAC Traditional name: 6-ethoxypyridine-3-carboxylic acid
• Synonyms: 6-ethoxynicotinic acid; 6-Ethoxy-nicotinic acid; 6-ethoxypyridine-3-carboxylic acid

Database IDs

• CAS Number: 97455-65-7
• MDL Number: MFCD07403514
• PubChem SID: 160994821
• PubChem CID: 6485817

CALCULATED PROPERTIES

• Acid pKa: 3.7718062
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5268669
• LogD (pH = 7.4): -2.070234
• Log P: 1.2067505
• Molar Refractivity: 42.6826 cm^3
• Polarizability: 16.174334 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 184 - 186°C
• Hydrophobicity(logP): 2.023

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%