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

• ChemBase ID: 86899
• Molecular Formular: C12H10ClN3O
• Molecular Mass: 247.6803
• Monoisotopic Mass: 247.05123964
• SMILES: N(c1cccnc1Cl)C(=O)Nc1ccccc1
• Canonical SMILES: O=C(Nc1cccnc1Cl)Nc1ccccc1
• InChI: InChI=1S/C12H10ClN3O/c13-11-10(7-4-8-14-11)16-12(17)15-9-5-2-1-3-6-9/h1-8H,(H2,15,16,17)
• InChIKey: ZZTBAXCGDGUJFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02180950
• PubChem SID: 162074015
• PubChem CID: 2800781

CALCULATED PROPERTIES

• Acid pKa: 10.29579
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.7251928
• LogD (pH = 7.4): 2.7246804
• Log P: 2.7252047
• Molar Refractivity: 69.762 cm^3
• Polarizability: 25.14128 Å^3
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true