3-ethyl-1-[2-(4-hydroxyphenyl)ethyl]urea

• ChemBase ID: 51814
• Molecular Formular: C11H16N2O2
• Molecular Mass: 208.25694
• Monoisotopic Mass: 208.12117776
• SMILES: C(=O)(NCCc1ccc(cc1)O)NCC
• Canonical SMILES: CCNC(=O)NCCc1ccc(cc1)O
• InChI: InChI=1S/C11H16N2O2/c1-2-12-11(15)13-8-7-9-3-5-10(14)6-4-9/h3-6,14H,2,7-8H2,1H3,(H2,12,13,15)
• InChIKey: OUMHUJCEHLEYHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-1-[2-(4-hydroxyphenyl)ethyl]urea
• IUPAC Traditional name: 3-ethyl-1-[2-(4-hydroxyphenyl)ethyl]urea
• Synonyms: 3-Ethyl-1-[2-(4-hydroxyphenyl)ethyl]urea

Database IDs

• CAS Number: 883107-36-6
• MDL Number: MFCD02682910
• PubChem SID: 162056577
• PubChem CID: 2762413

CALCULATED PROPERTIES

• Acid pKa: 9.504586
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 1.1498525
• LogD (pH = 7.4): 1.1465149
• Log P: 1.1498952
• Molar Refractivity: 59.0331 cm^3
• Polarizability: 22.485119 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%