3-(5-bromo-2-chloropyridin-3-yl)-1-phenylurea

• ChemBase ID: 86797
• Molecular Formular: C12H9BrClN3O
• Molecular Mass: 326.57636
• Monoisotopic Mass: 324.9617516
• SMILES: N(c1cc(cnc1Cl)Br)C(=O)Nc1ccccc1
• Canonical SMILES: O=C(Nc1cc(Br)cnc1Cl)Nc1ccccc1
• InChI: InChI=1S/C12H9BrClN3O/c13-8-6-10(11(14)15-7-8)17-12(18)16-9-4-2-1-3-5-9/h1-7H,(H2,16,17,18)
• InChIKey: CYECHEVMNRNOIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-bromo-2-chloropyridin-3-yl)-1-phenylurea
• IUPAC Traditional name: 3-(5-bromo-2-chloropyridin-3-yl)-1-phenylurea
• Synonyms: N-(5-Bromo-2-chloropyrid-3-yl)-N'-phenylurea

Database IDs

• MDL Number: MFCD01313530
• PubChem SID: 162073913
• PubChem CID: 2800289

CALCULATED PROPERTIES

• Acid pKa: 10.22519
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.4939494
• LogD (pH = 7.4): 3.4933405
• Log P: 3.4939573
• Molar Refractivity: 77.3848 cm^3
• Polarizability: 28.018654 Å^3
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful