4-chloro-5-methoxypyridine-2-carboxylic acid

• ChemBase ID: 814956
• Molecular Formular: C7H6ClNO3
• Molecular Mass: 187.58044
• Monoisotopic Mass: 187.00362074
• SMILES: OC(=O)c1cc(c(cn1)OC)Cl
• Canonical SMILES: COc1cnc(cc1Cl)C(=O)O
• InChI: InChI=1S/C7H6ClNO3/c1-12-6-3-9-5(7(10)11)2-4(6)8/h2-3H,1H3,(H,10,11)
• InChIKey: PCBUUNZNBZYPNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-5-methoxypyridine-2-carboxylic acid
• IUPAC Traditional name: 4-chloro-5-methoxypyridine-2-carboxylic acid
• Synonyms: 4-chloro-5-methoxypicolinic acid

Database IDs

• CAS Number: 103878-33-7

CALCULATED PROPERTIES

• Acid pKa: 0.95600826
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.53516203
• LogD (pH = 7.4): -2.045841
• Log P: 1.24538
• Molar Refractivity: 42.0533 cm^3
• Polarizability: 16.338352 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%