1-(4-hydroxyphenyl)-1-methyl-3-(propan-2-yl)urea

• ChemBase ID: 259271
• Molecular Formular: C11H16N2O2
• Molecular Mass: 208.25694
• Monoisotopic Mass: 208.12117776
• SMILES: C(=O)(N(c1ccc(cc1)O)C)NC(C)C
• Canonical SMILES: CC(NC(=O)N(c1ccc(cc1)O)C)C
• InChI: InChI=1S/C11H16N2O2/c1-8(2)12-11(15)13(3)9-4-6-10(14)7-5-9/h4-8,14H,1-3H3,(H,12,15)
• InChIKey: ABAIDGGCLDVQPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-hydroxyphenyl)-1-methyl-3-(propan-2-yl)urea
• IUPAC Traditional name: 1-(4-hydroxyphenyl)-3-isopropyl-1-methylurea
• Synonyms: 1-(4-hydroxyphenyl)-1-methyl-3-propan-2-ylurea

Database IDs

• MDL Number: MFCD11167763
• PubChem SID: 164315181
• PubChem CID: 28740218

CALCULATED PROPERTIES

• Acid pKa: 9.353024
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.4349099
• LogD (pH = 7.4): 1.4301869
• Log P: 1.4349705
• Molar Refractivity: 58.7586 cm^3
• Polarizability: 22.472347 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 158 - 160°C
• Hydrophobicity(logP): 1.018

Product Information

• Purity: 95%