3-(2,5-dichlorophenyl)-1-(4-oxocyclohexyl)urea

• ChemBase ID: 273250
• Molecular Formular: C13H14Cl2N2O2
• Molecular Mass: 301.16846
• Monoisotopic Mass: 300.04323306
• SMILES: C(=O)(Nc1cc(ccc1Cl)Cl)NC1CCC(=O)CC1
• Canonical SMILES: O=C(Nc1cc(Cl)ccc1Cl)NC1CCC(=O)CC1
• InChI: InChI=1S/C13H14Cl2N2O2/c14-8-1-6-11(15)12(7-8)17-13(19)16-9-2-4-10(18)5-3-9/h1,6-7,9H,2-5H2,(H2,16,17,19)
• InChIKey: SAPWKLZQDKMXPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,5-dichlorophenyl)-1-(4-oxocyclohexyl)urea
• IUPAC Traditional name: 3-(2,5-dichlorophenyl)-1-(4-oxocyclohexyl)urea
• Synonyms: 3-(2,5-dichlorophenyl)-1-(4-oxocyclohexyl)urea

Database IDs

• MDL Number: MFCD12591104
• PubChem SID: 164329160
• PubChem CID: 43652944

CALCULATED PROPERTIES

• Acid pKa: 12.0167055
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.9292288
• LogD (pH = 7.4): 2.929219
• Log P: 2.9292288
• Molar Refractivity: 75.7596 cm^3
• Polarizability: 28.732855 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.917

Product Information

• Purity: 95%