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

• ChemBase ID: 235342
• Molecular Formular: C8H9NO3
• Molecular Mass: 167.16196
• Monoisotopic Mass: 167.05824315
• SMILES: n1c(CC(=O)O)cccc1OC
• Canonical SMILES: COc1cccc(n1)CC(=O)O
• InChI: InChI=1S/C8H9NO3/c1-12-7-4-2-3-6(9-7)5-8(10)11/h2-4H,5H2,1H3,(H,10,11)
• InChIKey: HDYPXYSHJPMMPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6-methoxypyridin-2-yl)acetic acid
• IUPAC Traditional name: (6-methoxypyridin-2-yl)acetic acid
• Synonyms: 2-(6-methoxypyridin-2-yl)acetic acid; (6-METHOXY-PYRIDIN-2-YL)-ACETIC ACID

Database IDs

• CAS Number: 944896-97-3
• MDL Number: MFCD09924918
• PubChem SID: 164291252
• PubChem CID: 63984497

CALCULATED PROPERTIES

• Acid pKa: 3.6253316
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7379565
• LogD (pH = 7.4): -2.147008
• Log P: 1.0015328
• Molar Refractivity: 41.6134 cm^3
• Polarizability: 16.196856 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.737

Product Information

• Purity: 95%; 98%