(4-aminophenyl)urea

• ChemBase ID: 253747
• Molecular Formular: C7H9N3O
• Molecular Mass: 151.16586
• Monoisotopic Mass: 151.07456192
• SMILES: C(=O)(Nc1ccc(N)cc1)N
• Canonical SMILES: NC(=O)Nc1ccc(cc1)N
• InChI: InChI=1S/C7H9N3O/c8-5-1-3-6(4-2-5)10-7(9)11/h1-4H,8H2,(H3,9,10,11)
• InChIKey: XVCKCCODMHCXJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-aminophenyl)urea
• IUPAC Traditional name: 4-aminophenylurea
• Synonyms: N-(4-aminophenyl)urea

Database IDs

• CAS Number: 21492-80-8
• MDL Number: MFCD09047111
• PubChem SID: 164309657
• PubChem CID: 408346

CALCULATED PROPERTIES

• Acid pKa: 15.440905
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 0.037672576
• LogD (pH = 7.4): 0.04834687
• Log P: 0.048484694
• Molar Refractivity: 44.2981 cm^3
• Polarizability: 15.65012 Å^3
• Polar Surface Area: 81.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 155 - 157°C
• Hydrophobicity(logP): -0.382

Product Information

• Purity: 95%