3,4,5-trichloropyridine-2-carboxylic acid

• ChemBase ID: 121894
• Molecular Formular: C6H2Cl3NO2
• Molecular Mass: 226.44458
• Monoisotopic Mass: 224.91511135
• SMILES: c1(c(c(c(cn1)Cl)Cl)Cl)C(=O)O
• Canonical SMILES: OC(=O)c1ncc(c(c1Cl)Cl)Cl
• InChI: InChI=1S/C6H2Cl3NO2/c7-2-1-10-5(6(11)12)4(9)3(2)8/h1H,(H,11,12)
• InChIKey: SKURPVMALGSJSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4,5-trichloropyridine-2-carboxylic acid
• IUPAC Traditional name: 3,4,5-trichloropyridine-2-carboxylic acid
• Synonyms: 3,4,5-trichloropicolinic acid

Database IDs

• PubChem SID: 162216247
• PubChem CID: 225521

CALCULATED PROPERTIES

• Acid pKa: 3.2461321
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.36810488
• LogD (pH = 7.4): -0.8276656
• Log P: 2.6111407
• Molar Refractivity: 45.1997 cm^3
• Polarizability: 17.826483 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true