1-phenyl-3-(pyridin-2-ylmethyl)urea

• ChemBase ID: 254753
• Molecular Formular: C13H13N3O
• Molecular Mass: 227.26182
• Monoisotopic Mass: 227.10586205
• SMILES: C(=O)(Nc1ccccc1)NCc1ncccc1
• Canonical SMILES: O=C(Nc1ccccc1)NCc1ccccn1
• InChI: InChI=1S/C13H13N3O/c17-13(16-11-6-2-1-3-7-11)15-10-12-8-4-5-9-14-12/h1-9H,10H2,(H2,15,16,17)
• InChIKey: VPUGNBWVJHYAQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenyl-3-(pyridin-2-ylmethyl)urea
• IUPAC Traditional name: 1-phenyl-3-(pyridin-2-ylmethyl)urea
• Synonyms: N-phenyl-N'-(pyridin-2-ylmethyl)urea

Database IDs

• MDL Number: MFCD01222524
• PubChem SID: 164310663
• PubChem CID: 853198

CALCULATED PROPERTIES

• Acid pKa: 13.545863
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.6714296
• LogD (pH = 7.4): 1.6891283
• Log P: 1.6893593
• Molar Refractivity: 66.4279 cm^3
• Polarizability: 25.034575 Å^3
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.372

Product Information

• Purity: 95%