3-(1-hydroxy-2-methylpropan-2-yl)-1-phenylurea

• ChemBase ID: 60976
• Molecular Formular: C11H16N2O2
• Molecular Mass: 208.25694
• Monoisotopic Mass: 208.12117776
• SMILES: C(=O)(NC(CO)(C)C)Nc1ccccc1
• Canonical SMILES: OCC(NC(=O)Nc1ccccc1)(C)C
• InChI: InChI=1S/C11H16N2O2/c1-11(2,8-14)13-10(15)12-9-6-4-3-5-7-9/h3-7,14H,8H2,1-2H3,(H2,12,13,15)
• InChIKey: OMOVNZOSGRVZPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-hydroxy-2-methylpropan-2-yl)-1-phenylurea
• IUPAC Traditional name: 3-(1-hydroxy-2-methylpropan-2-yl)-1-phenylurea
• Synonyms: N-(2-Hydroxy-1,1-dimethylethyl)-N'-phenylurea

Database IDs

• MDL Number: MFCD03414477
• PubChem SID: 162026717
• PubChem CID: 853714

CALCULATED PROPERTIES

• Acid pKa: 13.506718
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 1.1081364
• LogD (pH = 7.4): 1.108136
• Log P: 1.1081364
• Molar Refractivity: 59.8437 cm^3
• Polarizability: 22.489546 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