2-chloro-N-(2-chloropyridin-3-yl)propanamide

• ChemBase ID: 251716
• Molecular Formular: C8H8Cl2N2O
• Molecular Mass: 219.06792
• Monoisotopic Mass: 218.00136825
• SMILES: C(=O)(Nc1c(nccc1)Cl)C(Cl)C
• Canonical SMILES: CC(C(=O)Nc1cccnc1Cl)Cl
• InChI: InChI=1S/C8H8Cl2N2O/c1-5(9)8(13)12-6-3-2-4-11-7(6)10/h2-5H,1H3,(H,12,13)
• InChIKey: ZYCGMXXQYXAUJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(2-chloropyridin-3-yl)propanamide
• IUPAC Traditional name: 2-chloro-N-(2-chloropyridin-3-yl)propanamide
• Synonyms: 2-chloro-N-(2-chloropyridin-3-yl)propanamide

Database IDs

• MDL Number: MFCD09040364
• PubChem SID: 164307626
• PubChem CID: 16226977

CALCULATED PROPERTIES

• Acid pKa: 11.305343
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9236075
• LogD (pH = 7.4): 1.9235623
• Log P: 1.9236137
• Molar Refractivity: 53.8773 cm^3
• Polarizability: 20.021538 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.612

Product Information

• Purity: 95%