1-(4-hydroxyphenyl)-1-methylurea

• ChemBase ID: 269849
• Molecular Formular: C8H10N2O2
• Molecular Mass: 166.1772
• Monoisotopic Mass: 166.07422757
• SMILES: C(=O)(N(c1ccc(cc1)O)C)N
• Canonical SMILES: CN(c1ccc(cc1)O)C(=O)N
• InChI: InChI=1S/C8H10N2O2/c1-10(8(9)12)6-2-4-7(11)5-3-6/h2-5,11H,1H3,(H2,9,12)
• InChIKey: AXMQZCPLAYDHAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-hydroxyphenyl)-1-methylurea
• IUPAC Traditional name: 1-(4-hydroxyphenyl)-1-methylurea
• Synonyms: 1-(4-hydroxyphenyl)-1-methylurea

Database IDs

• MDL Number: MFCD11126508
• PubChem SID: 164325759
• PubChem CID: 28126736

CALCULATED PROPERTIES

• Acid pKa: 9.356556
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.43785134
• LogD (pH = 7.4): 0.43316635
• Log P: 0.4379114
• Molar Refractivity: 44.6945 cm^3
• Polarizability: 16.963648 Å^3
• Polar Surface Area: 66.56 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.246

Product Information

• Purity: 95%