2,3-dimethoxypyridine-4-carboxylic acid

• ChemBase ID: 802124
• Molecular Formular: C8H9NO4
• Molecular Mass: 183.16136
• Monoisotopic Mass: 183.05315777
• SMILES: OC(=O)c1c(c(ncc1)OC)OC
• Canonical SMILES: COc1c(OC)nccc1C(=O)O
• InChI: InChI=1S/C8H9NO4/c1-12-6-5(8(10)11)3-4-9-7(6)13-2/h3-4H,1-2H3,(H,10,11)
• InChIKey: RIEXKKJOCNETIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dimethoxypyridine-4-carboxylic acid
• IUPAC Traditional name: 2,3-dimethoxypyridine-4-carboxylic acid
• Synonyms: 2,3-DIMETHOXYISONICOTINIC ACID

CALCULATED PROPERTIES

• Acid pKa: 4.28265
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.54884195
• LogD (pH = 7.4): -2.2835124
• Log P: 0.6922713
• Molar Refractivity: 44.3972 cm^3
• Polarizability: 16.914272 Å^3
• Polar Surface Area: 68.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%