3-(2-aminophenyl)-1-phenylurea

• ChemBase ID: 253332
• Molecular Formular: C13H13N3O
• Molecular Mass: 227.26182
• Monoisotopic Mass: 227.10586205
• SMILES: C(=O)(Nc1c(N)cccc1)Nc1ccccc1
• Canonical SMILES: O=C(Nc1ccccc1N)Nc1ccccc1
• InChI: InChI=1S/C13H13N3O/c14-11-8-4-5-9-12(11)16-13(17)15-10-6-2-1-3-7-10/h1-9H,14H2,(H2,15,16,17)
• InChIKey: SNAKVLZLSFROSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-aminophenyl)-1-phenylurea
• IUPAC Traditional name: 3-(2-aminophenyl)-1-phenylurea
• Synonyms: N-(2-aminophenyl)-N'-phenylurea

Database IDs

• CAS Number: 57709-64-5
• MDL Number: MFCD04001368
• PubChem SID: 164309242
• PubChem CID: 4435110

CALCULATED PROPERTIES

• Acid pKa: 11.504837
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 2.287375
• LogD (pH = 7.4): 2.2896671
• Log P: 2.289729
• Molar Refractivity: 70.7532 cm^3
• Polarizability: 25.22406 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 194 - 196°C
• Hydrophobicity(logP): 1.783

Product Information

• Purity: 95%