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

• ChemBase ID: 252173
• Molecular Formular: C17H14N2O
• Molecular Mass: 262.30586
• Monoisotopic Mass: 262.11061308
• SMILES: C(=O)(Nc1cc2c(cc1)cccc2)Nc1ccccc1
• Canonical SMILES: O=C(Nc1ccc2c(c1)cccc2)Nc1ccccc1
• InChI: InChI=1S/C17H14N2O/c20-17(18-15-8-2-1-3-9-15)19-16-11-10-13-6-4-5-7-14(13)12-16/h1-12H,(H2,18,19,20)
• InChIKey: MLWGGCOCOBXOFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 6299-42-9
• MDL Number: MFCD01070379
• PubChem SID: 164308083
• PubChem CID: 239526

CALCULATED PROPERTIES

• Acid pKa: 11.479135
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 4.1081314
• LogD (pH = 7.4): 4.1080976
• Log P: 4.108132
• Molar Refractivity: 82.503 cm^3
• Polarizability: 31.662363 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.184

Product Information

• Purity: 95%