3-chloro-2,5,6-trimethoxypyridine-4-carboxylic acid

• ChemBase ID: 102018
• Molecular Formular: C9H10ClNO5
• Molecular Mass: 247.6324
• Monoisotopic Mass: 247.02475011
• SMILES: c1(c(nc(c(c1C(=O)O)OC)OC)OC)Cl
• Canonical SMILES: COc1nc(OC)c(c(c1OC)C(=O)O)Cl
• InChI: InChI=1S/C9H10ClNO5/c1-14-6-4(9(12)13)5(10)7(15-2)11-8(6)16-3/h1-3H3,(H,12,13)
• InChIKey: OYXIUWKKALTRAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-2,5,6-trimethoxypyridine-4-carboxylic acid
• IUPAC Traditional name: 3-chloro-2,5,6-trimethoxypyridine-4-carboxylic acid
• Synonyms: 3-Chloro-2,5,6-trimethoxyisonicotinic acid

Database IDs

• PubChem SID: 162105774
• PubChem CID: 71300181

CALCULATED PROPERTIES

• Acid pKa: 4.136999
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.3546206
• LogD (pH = 7.4): -1.3422153
• Log P: 1.7331022
• Molar Refractivity: 55.9787 cm^3
• Polarizability: 21.49663 Å^3
• Polar Surface Area: 77.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%