2,5,6-trimethoxypyridine-3-carboxylic acid

• ChemBase ID: 65644
• Molecular Formular: C9H11NO5
• Molecular Mass: 213.18734
• Monoisotopic Mass: 213.06372246
• SMILES: c1(c(nc(c(c1)OC)OC)OC)C(=O)O
• Canonical SMILES: COc1cc(C(=O)O)c(nc1OC)OC
• InChI: InChI=1S/C9H11NO5/c1-13-6-4-5(9(11)12)7(14-2)10-8(6)15-3/h4H,1-3H3,(H,11,12)
• InChIKey: XXIDKZJJOQSGKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5,6-trimethoxypyridine-3-carboxylic acid
• IUPAC Traditional name: 2,5,6-trimethoxypyridine-3-carboxylic acid
• Synonyms: 2,5,6-Trimethoxynicotinic acid

Database IDs

• MDL Number: MFCD21609481
• PubChem SID: 162031383
• PubChem CID: 71299135

CALCULATED PROPERTIES

• Acid pKa: 4.4502773
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.043627877
• LogD (pH = 7.4): -1.719721
• Log P: 1.1290575
• Molar Refractivity: 51.1739 cm^3
• Polarizability: 19.477589 Å^3
• Polar Surface Area: 77.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%