3-(4-aminophenyl)-1-phenylurea

• ChemBase ID: 253271
• Molecular Formular: C13H13N3O
• Molecular Mass: 227.26182
• Monoisotopic Mass: 227.10586205
• SMILES: C(=O)(Nc1ccc(N)cc1)Nc1ccccc1
• Canonical SMILES: O=C(Nc1ccccc1)Nc1ccc(cc1)N
• InChI: InChI=1S/C13H13N3O/c14-10-6-8-12(9-7-10)16-13(17)15-11-4-2-1-3-5-11/h1-9H,14H2,(H2,15,16,17)
• InChIKey: OISZIRHDSSOUKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 10141-46-5
• MDL Number: MFCD01593571
• PubChem SID: 164309181
• PubChem CID: 303032

CALCULATED PROPERTIES

• Acid pKa: 11.792392
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 2.281478
• LogD (pH = 7.4): 2.2896075
• Log P: 2.289729
• Molar Refractivity: 70.7532 cm^3
• Polarizability: 25.2223 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.783

Product Information

• Purity: 95%