3-cyclohexyl-1-(4-hydroxyphenyl)urea

• ChemBase ID: 165207
• Molecular Formular: C13H18N2O2
• Molecular Mass: 234.29422
• Monoisotopic Mass: 234.13682783
• SMILES: C1CCCC(C1)NC(=O)Nc1ccc(cc1)O
• Canonical SMILES: O=C(Nc1ccc(cc1)O)NC1CCCCC1
• InChI: InChI=1S/C13H18N2O2/c16-12-8-6-11(7-9-12)15-13(17)14-10-4-2-1-3-5-10/h6-10,16H,1-5H2,(H2,14,15,17)
• InChIKey: RQLAWYIMRBTCHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclohexyl-1-(4-hydroxyphenyl)urea
• IUPAC Traditional name: 3-cyclohexyl-1-(4-hydroxyphenyl)urea
• Synonyms: N-Cyclohexyl-N'-(4-hydroxyphenyl)urea; N-Cyclohexyl-N'-(p-hydroxyphenyl)urea; 1-Cyclohexyl-3-(4-hydroxyphenyl)urea

Database IDs

• CAS Number: 38652-23-2
• PubChem SID: 162259340
• PubChem CID: 4051140

CALCULATED PROPERTIES

• Acid pKa: 9.391627
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 2.5967364
• LogD (pH = 7.4): 2.592413
• Log P: 2.596792
• Molar Refractivity: 67.4895 cm^3
• Polarizability: 25.426558 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Orange Solid

DETAILS

Toronto Research Chemicals - C988025

Talinolol intermediate.

REFERENCES

• Viswanathan, C., et al.: Bioorg. Med. Chem., 14, 6581 (2006)
• Matveeva, E., et al.: Curr. Pharm. Biotechnol., 10, 589 (2006)