5,6-dimethoxypyridine-3-carboxylic acid

• ChemBase ID: 44906
• Molecular Formular: C8H9NO4
• Molecular Mass: 183.16136
• Monoisotopic Mass: 183.05315777
• SMILES: c1(c(ncc(c1)C(=O)O)OC)OC
• Canonical SMILES: COc1cc(cnc1OC)C(=O)O
• InChI: InChI=1S/C8H9NO4/c1-12-6-3-5(8(10)11)4-9-7(6)13-2/h3-4H,1-2H3,(H,10,11)
• InChIKey: DVPUSKADCOGLKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-dimethoxypyridine-3-carboxylic acid
• IUPAC Traditional name: 5,6-dimethoxypyridine-3-carboxylic acid
• Synonyms: 5,6-Dimethoxynicotinic acid; 5,6-Dimethoxynicotinic acid

Database IDs

• CAS Number: 76470-34-3
• MDL Number: MFCD12401642
• PubChem SID: 162049669
• PubChem CID: 12563086

CALCULATED PROPERTIES

• Acid pKa: 3.7436159
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.0673786
• LogD (pH = 7.4): -2.596395
• Log P: 0.6922713
• Molar Refractivity: 44.3972 cm^3
• Polarizability: 16.911982 Å^3
• Polar Surface Area: 68.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C8H9NO4

DETAILS

Sigma Aldrich - ADE000644

Other Notes
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