2,3,5-trichloropyridine-4-carboxamide

• ChemBase ID: 50972
• Molecular Formular: C6H3Cl3N2O
• Molecular Mass: 225.45982
• Monoisotopic Mass: 223.93109577
• SMILES: c1(c(c(ncc1Cl)Cl)Cl)C(=O)N
• Canonical SMILES: Clc1ncc(c(c1Cl)C(=O)N)Cl
• InChI: InChI=1S/C6H3Cl3N2O/c7-2-1-11-5(9)4(8)3(2)6(10)12/h1H,(H2,10,12)
• InChIKey: YCMMUAJQJPKMRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,5-trichloropyridine-4-carboxamide
• IUPAC Traditional name: 2,3,5-trichloropyridine-4-carboxamide
• Synonyms: 2,3,5-Trichloropyridine-4-carboxamide; 4-Carbamoyl-2,3,5-trichloropyridine; 2,3,5-Trichloroisonicotinamide

Database IDs

• MDL Number: MFCD14584798
• PubChem SID: 162055735
• PubChem CID: 50853154

CALCULATED PROPERTIES

• Acid pKa: 11.234608
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6385256
• LogD (pH = 7.4): 1.6385816
• Log P: 1.6385249
• Molar Refractivity: 48.4552 cm^3
• Polarizability: 18.300886 Å^3
• Polar Surface Area: 55.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 174 - 175 °C; 174-175°C

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%