2-(2-methoxyethoxy)pyridine-4-carboxylic acid

• ChemBase ID: 247429
• Molecular Formular: C9H11NO4
• Molecular Mass: 197.18794
• Monoisotopic Mass: 197.06880784
• SMILES: C(=O)(c1cc(ncc1)OCCOC)O
• Canonical SMILES: COCCOc1cc(ccn1)C(=O)O
• InChI: InChI=1S/C9H11NO4/c1-13-4-5-14-8-6-7(9(11)12)2-3-10-8/h2-3,6H,4-5H2,1H3,(H,11,12)
• InChIKey: VGBPUMOJCXEQQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methoxyethoxy)pyridine-4-carboxylic acid
• IUPAC Traditional name: 2-(2-methoxyethoxy)pyridine-4-carboxylic acid
• Synonyms: 2-(2-methoxyethoxy)pyridine-4-carboxylic acid

Database IDs

• MDL Number: MFCD11128562
• PubChem SID: 164303339
• PubChem CID: 28375672

CALCULATED PROPERTIES

• Acid pKa: 3.5712016
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.121323
• LogD (pH = 7.4): -2.5503047
• Log P: 0.8029671
• Molar Refractivity: 48.9775 cm^3
• Polarizability: 18.743984 Å^3
• Polar Surface Area: 68.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.473

Product Information

• Purity: 95%