(3-phenylpropyl)urea

• ChemBase ID: 269901
• Molecular Formular: C10H14N2O
• Molecular Mass: 178.23096
• Monoisotopic Mass: 178.11061308
• SMILES: C(=O)(NCCCc1ccccc1)N
• Canonical SMILES: NC(=O)NCCCc1ccccc1
• InChI: InChI=1S/C10H14N2O/c11-10(13)12-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H3,11,12,13)
• InChIKey: YDORGPSKSSWFBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-phenylpropyl)urea
• IUPAC Traditional name: 3-phenylpropylurea
• Synonyms: (3-phenylpropyl)urea

Database IDs

• MDL Number: MFCD01675795
• PubChem SID: 164325811
• PubChem CID: 212818

CALCULATED PROPERTIES

• Acid pKa: 15.68541
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 1.3175452
• LogD (pH = 7.4): 1.3175452
• Log P: 1.3175452
• Molar Refractivity: 52.0079 cm^3
• Polarizability: 20.035765 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 137 - 139°C
• Hydrophobicity(logP): 1.172

Product Information

• Purity: 95%