6-(2-methoxyethoxy)pyridine-3-carboxylic acid

• ChemBase ID: 260402
• Molecular Formular: C9H11NO4
• Molecular Mass: 197.18794
• Monoisotopic Mass: 197.06880784
• SMILES: c1(C(=O)O)cnc(cc1)OCCOC
• Canonical SMILES: COCCOc1ccc(cn1)C(=O)O
• InChI: InChI=1S/C9H11NO4/c1-13-4-5-14-8-3-2-7(6-10-8)9(11)12/h2-3,6H,4-5H2,1H3,(H,11,12)
• InChIKey: WZTUGPZSOYQWBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2-methoxyethoxy)pyridine-3-carboxylic acid
• IUPAC Traditional name: 6-(2-methoxyethoxy)pyridine-3-carboxylic acid
• Synonyms: 6-(2-methoxyethoxy)pyridine-3-carboxylic acid

Database IDs

• MDL Number: MFCD09812476
• PubChem SID: 164316312
• PubChem CID: 15067093

CALCULATED PROPERTIES

• Acid pKa: 3.7710779
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.9311143
• LogD (pH = 7.4): -2.4742312
• Log P: 0.8029671
• Molar Refractivity: 48.9775 cm^3
• Polarizability: 18.74346 Å^3
• Polar Surface Area: 68.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134 - 136°C
• Hydrophobicity(logP): 1.244

Product Information

• Purity: 95%