N,N'-bis(2,5-dichlorophenyl)propanediamide

• ChemBase ID: 229185
• Molecular Formular: C15H10Cl4N2O2
• Molecular Mass: 392.0641
• Monoisotopic Mass: 389.94963829
• SMILES: C(=O)(Nc1cc(ccc1Cl)Cl)CC(=O)Nc1cc(ccc1Cl)Cl
• Canonical SMILES: O=C(Nc1cc(Cl)ccc1Cl)CC(=O)Nc1cc(Cl)ccc1Cl
• InChI: InChI=1S/C15H10Cl4N2O2/c16-8-1-3-10(18)12(5-8)20-14(22)7-15(23)21-13-6-9(17)2-4-11(13)19/h1-6H,7H2,(H,20,22)(H,21,23)
• InChIKey: YSQOJZQREQNKQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N'-bis(2,5-dichlorophenyl)propanediamide
• IUPAC Traditional name: N,N'-bis(2,5-dichlorophenyl)propanediamide
• Synonyms: N,N'-Bis-(2,5-dichloro-phenyl)-malonamide

Database IDs

• CAS Number: 116476-54-1
• MDL Number: MFCD02726164
• PubChem SID: 164285095
• PubChem CID: 2388897

CALCULATED PROPERTIES

• Acid pKa: 11.948802
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.9536653
• LogD (pH = 7.4): 4.9536533
• Log P: 4.9536653
• Molar Refractivity: 94.7616 cm^3
• Polarizability: 35.508183 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 226 - 228°C
• Hydrophobicity(logP): 3.913

Product Information

• Purity: 95%