1-(3-chlorophenyl)-3-(1-hydroxy-2-methylpropan-2-yl)urea

• ChemBase ID: 60978
• Molecular Formular: C11H15ClN2O2
• Molecular Mass: 242.702
• Monoisotopic Mass: 242.08220541
• SMILES: C(=O)(NC(CO)(C)C)Nc1cc(Cl)ccc1
• Canonical SMILES: OCC(NC(=O)Nc1cccc(c1)Cl)(C)C
• InChI: InChI=1S/C11H15ClN2O2/c1-11(2,7-15)14-10(16)13-9-5-3-4-8(12)6-9/h3-6,15H,7H2,1-2H3,(H2,13,14,16)
• InChIKey: GSMZYXUTIJTYGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-chlorophenyl)-3-(1-hydroxy-2-methylpropan-2-yl)urea
• IUPAC Traditional name: 1-(3-chlorophenyl)-3-(1-hydroxy-2-methylpropan-2-yl)urea
• Synonyms: N-(3-Chlorophenyl)-N'-(2-hydroxy-1,1-dimethylethyl)urea

Database IDs

• MDL Number: MFCD03488231
• PubChem SID: 162026719
• PubChem CID: 4287572

CALCULATED PROPERTIES

• Acid pKa: 13.185432
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 1.7121811
• LogD (pH = 7.4): 1.7121804
• Log P: 1.7121811
• Molar Refractivity: 64.6485 cm^3
• Polarizability: 24.389977 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false