3-(3-amino-4-methylphenyl)-1-phenylurea

• ChemBase ID: 257695
• Molecular Formular: C14H15N3O
• Molecular Mass: 241.2884
• Monoisotopic Mass: 241.12151212
• SMILES: C(=O)(Nc1cc(c(cc1)C)N)Nc1ccccc1
• Canonical SMILES: O=C(Nc1ccccc1)Nc1ccc(c(c1)N)C
• InChI: InChI=1S/C14H15N3O/c1-10-7-8-12(9-13(10)15)17-14(18)16-11-5-3-2-4-6-11/h2-9H,15H2,1H3,(H2,16,17,18)
• InChIKey: LUIRBDMOQGRIKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-amino-4-methylphenyl)-1-phenylurea
• IUPAC Traditional name: 3-(3-amino-4-methylphenyl)-1-phenylurea
• Synonyms: N-(3-amino-4-methylphenyl)-N'-phenylurea

Database IDs

• MDL Number: MFCD09951030
• PubChem SID: 164313605
• PubChem CID: 24711178

CALCULATED PROPERTIES

• Acid pKa: 11.613239
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 2.7964432
• LogD (pH = 7.4): 2.8030403
• Log P: 2.8031507
• Molar Refractivity: 75.7944 cm^3
• Polarizability: 26.988424 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 201 - 203°C
• Hydrophobicity(logP): 2.232

Product Information

• Purity: 95%