3-amino-1-(4-bromo-2-chlorophenyl)urea

• ChemBase ID: 280695
• Molecular Formular: C7H7BrClN3O
• Molecular Mass: 264.50698
• Monoisotopic Mass: 262.94610154
• SMILES: C(=O)(Nc1c(cc(cc1)Br)Cl)NN
• Canonical SMILES: NNC(=O)Nc1ccc(cc1Cl)Br
• InChI: InChI=1S/C7H7BrClN3O/c8-4-1-2-6(5(9)3-4)11-7(13)12-10/h1-3H,10H2,(H2,11,12,13)
• InChIKey: ZSCDUILUQDWLTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-(4-bromo-2-chlorophenyl)urea
• IUPAC Traditional name: 3-amino-1-(4-bromo-2-chlorophenyl)urea
• Synonyms: 3-amino-1-(4-bromo-2-chlorophenyl)urea

Database IDs

• MDL Number: MFCD11644706
• PubChem SID: 180666226
• PubChem CID: 43168225

CALCULATED PROPERTIES

• Acid pKa: 11.624558
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 1.9526666
• LogD (pH = 7.4): 1.9536942
• Log P: 1.9537323
• Molar Refractivity: 56.5094 cm^3
• Polarizability: 20.8324 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 163 - 165°C
• Hydrophobicity(logP): 1.691

Product Information

• Purity: 95%