3-(4-aminophenyl)-1-(4-chlorophenyl)urea

• ChemBase ID: 263829
• Molecular Formular: C13H12ClN3O
• Molecular Mass: 261.70688
• Monoisotopic Mass: 261.0668897
• SMILES: C(=O)(Nc1ccc(N)cc1)Nc1ccc(Cl)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)Cl)Nc1ccc(cc1)N
• InChI: InChI=1S/C13H12ClN3O/c14-9-1-5-11(6-2-9)16-13(18)17-12-7-3-10(15)4-8-12/h1-8H,15H2,(H2,16,17,18)
• InChIKey: FSPSGXONYSJIKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-aminophenyl)-1-(4-chlorophenyl)urea
• IUPAC Traditional name: 3-(4-aminophenyl)-1-(4-chlorophenyl)urea
• Synonyms: 3-(4-aminophenyl)-1-(4-chlorophenyl)urea

Database IDs

• MDL Number: MFCD02188613
• PubChem SID: 164319739
• PubChem CID: 703625

CALCULATED PROPERTIES

• Acid pKa: 11.770853
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 2.8863199
• LogD (pH = 7.4): 2.8936617
• Log P: 2.8937738
• Molar Refractivity: 75.558 cm^3
• Polarizability: 27.08924 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.798

Product Information

• Purity: 95%