N,N'-bis(2,3-dichlorophenyl)propanediamide

• ChemBase ID: 229187
• Molecular Formular: C15H10Cl4N2O2
• Molecular Mass: 392.0641
• Monoisotopic Mass: 389.94963829
• SMILES: c1(c(NC(=O)CC(=O)Nc2c(c(Cl)ccc2)Cl)cccc1Cl)Cl
• Canonical SMILES: O=C(Nc1cccc(c1Cl)Cl)CC(=O)Nc1cccc(c1Cl)Cl
• InChI: InChI=1S/C15H10Cl4N2O2/c16-8-3-1-5-10(14(8)18)20-12(22)7-13(23)21-11-6-2-4-9(17)15(11)19/h1-6H,7H2,(H,20,22)(H,21,23)
• InChIKey: WEMXGSAYLGOBEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N'-bis(2,3-dichlorophenyl)propanediamide
• IUPAC Traditional name: N,N'-bis(2,3-dichlorophenyl)propanediamide
• Synonyms: N,N'-Bis-(2,3-dichloro-phenyl)-malonamide

Database IDs

• CAS Number: 36476-40-1
• MDL Number: MFCD03965313
• PubChem SID: 164285097
• PubChem CID: 2386169

CALCULATED PROPERTIES

• Acid pKa: 11.978756
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.9536653
• LogD (pH = 7.4): 4.9536543
• Log P: 4.9536653
• Molar Refractivity: 94.7616 cm^3
• Polarizability: 35.570473 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.673

Product Information

• Purity: 95%