2-(2-methoxypyridin-4-yl)acetic acid

• ChemBase ID: 802546
• Molecular Formular: C8H9NO3
• Molecular Mass: 167.16196
• Monoisotopic Mass: 167.05824315
• SMILES: C(C(=O)O)c1cc(ncc1)OC
• Canonical SMILES: COc1nccc(c1)CC(=O)O
• InChI: InChI=1S/C8H9NO3/c1-12-7-4-6(2-3-9-7)5-8(10)11/h2-4H,5H2,1H3,(H,10,11)
• InChIKey: TYKCMUMGTIJEMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methoxypyridin-4-yl)acetic acid
• IUPAC Traditional name: (2-methoxypyridin-4-yl)acetic acid
• Synonyms: 2-(2-METHOXYPYRIDIN-4-YL)ACETIC ACID

Database IDs

• CAS Number: 464152-38-3

CALCULATED PROPERTIES

• Acid pKa: 2.567534
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1124293
• LogD (pH = 7.4): -2.527841
• Log P: 0.36330265
• Molar Refractivity: 41.9854 cm^3
• Polarizability: 16.195976 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%