N,N'-bis(2-chlorophenyl)propanediamide

• ChemBase ID: 229178
• Molecular Formular: C15H12Cl2N2O2
• Molecular Mass: 323.17398
• Monoisotopic Mass: 322.02758299
• SMILES: C(=O)(CC(=O)Nc1c(Cl)cccc1)Nc1c(Cl)cccc1
• Canonical SMILES: O=C(Nc1ccccc1Cl)CC(=O)Nc1ccccc1Cl
• InChI: InChI=1S/C15H12Cl2N2O2/c16-10-5-1-3-7-12(10)18-14(20)9-15(21)19-13-8-4-2-6-11(13)17/h1-8H,9H2,(H,18,20)(H,19,21)
• InChIKey: RFCMRQCFUIALCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N'-bis(2-chlorophenyl)propanediamide
• IUPAC Traditional name: N,N'-bis(2-chlorophenyl)propanediamide
• Synonyms: N,N'-Bis-(2-chloro-phenyl)-malonamide

Database IDs

• CAS Number: 28272-93-7
• MDL Number: MFCD00129144
• PubChem SID: 164285088
• PubChem CID: 1486276

CALCULATED PROPERTIES

• Acid pKa: 12.115427
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.7455757
• LogD (pH = 7.4): 3.745568
• Log P: 3.745576
• Molar Refractivity: 85.152 cm^3
• Polarizability: 31.644094 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.307

Product Information

• Purity: 95%