2-chloro-N-(3,5-dichloropyridin-2-yl)propanamide

• ChemBase ID: 231647
• Molecular Formular: C8H7Cl3N2O
• Molecular Mass: 253.51298
• Monoisotopic Mass: 251.96239589
• SMILES: N(c1ncc(cc1Cl)Cl)C(=O)C(Cl)C
• Canonical SMILES: O=C(C(Cl)C)Nc1ncc(cc1Cl)Cl
• InChI: InChI=1S/C8H7Cl3N2O/c1-4(9)8(14)13-7-6(11)2-5(10)3-12-7/h2-4H,1H3,(H,12,13,14)
• InChIKey: LNSJNKMEAJUSBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(3,5-dichloropyridin-2-yl)propanamide
• IUPAC Traditional name: 2-chloro-N-(3,5-dichloropyridin-2-yl)propanamide
• Synonyms: 2-chloro-N-(3,5-dichloropyridin-2-yl)propanamide

Database IDs

• PubChem SID: 164287557
• PubChem CID: 4583439

CALCULATED PROPERTIES

• Acid pKa: 11.320513
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.901934
• LogD (pH = 7.4): 2.901889
• Log P: 2.9019387
• Molar Refractivity: 57.9343 cm^3
• Polarizability: 21.954802 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.366

Product Information

• Purity: 95%