1-phenyl-3-(pyridin-4-yl)urea

• ChemBase ID: 251000
• Molecular Formular: C12H11N3O
• Molecular Mass: 213.23524
• Monoisotopic Mass: 213.09021199
• SMILES: C(=O)(Nc1ccncc1)Nc1ccccc1
• Canonical SMILES: O=C(Nc1ccncc1)Nc1ccccc1
• InChI: InChI=1S/C12H11N3O/c16-12(14-10-4-2-1-3-5-10)15-11-6-8-13-9-7-11/h1-9H,(H2,13,14,15,16)
• InChIKey: WZYOSMAXXLCTGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenyl-3-(pyridin-4-yl)urea
• IUPAC Traditional name: 1-phenyl-3-(pyridin-4-yl)urea
• Synonyms: 1-phenyl-3-pyridin-4-ylurea

Database IDs

• MDL Number: MFCD00089029
• PubChem SID: 164306910
• PubChem CID: 4074688

CALCULATED PROPERTIES

• Acid pKa: 11.287067
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.6531864
• LogD (pH = 7.4): 1.8963425
• Log P: 1.9009827
• Molar Refractivity: 63.8959 cm^3
• Polarizability: 23.181623 Å^3
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.485

Product Information

• Purity: 95%