2-(6-methoxypyridin-3-yl)acetic acid

• ChemBase ID: 804384
• Molecular Formular: C8H9NO3
• Molecular Mass: 167.16196
• Monoisotopic Mass: 167.05824315
• SMILES: C(C(=O)O)c1cnc(cc1)OC
• Canonical SMILES: COc1ccc(cn1)CC(=O)O
• InChI: InChI=1S/C8H9NO3/c1-12-7-3-2-6(5-9-7)4-8(10)11/h2-3,5H,4H2,1H3,(H,10,11)
• InChIKey: UTQOMFXXEDWGIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6-methoxypyridin-3-yl)acetic acid
• IUPAC Traditional name: (6-methoxypyridin-3-yl)acetic acid
• Synonyms: 6-METHOXY-3-PYRIDINEACETIC ACID

Database IDs

• CAS Number: 902130-87-4

CALCULATED PROPERTIES

• Acid pKa: 3.7687073
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1112257
• LogD (pH = 7.4): -2.5279896
• Log P: 0.45944315
• Molar Refractivity: 41.9854 cm^3
• Polarizability: 16.196178 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%