(4-ethoxyphenyl)urea

• ChemBase ID: 80079
• Molecular Formular: C9H12N2O2
• Molecular Mass: 180.20378
• Monoisotopic Mass: 180.08987763
• SMILES: N(c1ccc(cc1)OCC)C(=O)N
• Canonical SMILES: CCOc1ccc(cc1)NC(=O)N
• InChI: InChI=1S/C9H12N2O2/c1-2-13-8-5-3-7(4-6-8)11-9(10)12/h3-6H,2H2,1H3,(H3,10,11,12)
• InChIKey: GGLIEWRLXDLBBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-ethoxyphenyl)urea
• IUPAC Traditional name: dulcin
• Synonyms: Glycosine; N-(4-Ethoxyphenyl)urea; Sucrol; Valzin; Dulcin

Database IDs

• CAS Number: 150-69-6
• MDL Number: MFCD00025431
• PubChem SID: 162067199
• PubChem CID: 9013
• KEGG ID: C19415
• Unique Ingredient Identifier: 8U78KF577Z
• Wikipedia Title: Dulcin

CALCULATED PROPERTIES

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 14.433487
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.0765474
• LogD (pH = 7.4): 1.0765473
• Log P: 1.0765474
• Molar Refractivity: 50.8095 cm^3
• Polarizability: 18.86877 Å^3
• Polar Surface Area: 64.35 Å^2

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%