3-amino-1-(4-phenylphenyl)urea

• ChemBase ID: 280699
• Molecular Formular: C13H13N3O
• Molecular Mass: 227.26182
• Monoisotopic Mass: 227.10586205
• SMILES: C(=O)(Nc1ccc(c2ccccc2)cc1)NN
• Canonical SMILES: NNC(=O)Nc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C13H13N3O/c14-16-13(17)15-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H,14H2,(H2,15,16,17)
• InChIKey: FXLQCORQRJCXOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-(4-phenylphenyl)urea
• IUPAC Traditional name: 3-amino-1-(4-phenylphenyl)urea
• Synonyms: 3-amino-1-(4-phenylphenyl)urea

Database IDs

• MDL Number: MFCD17455645
• PubChem SID: 180666230
• PubChem CID: 54595362

CALCULATED PROPERTIES

• Acid pKa: 12.834117
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 2.2270944
• LogD (pH = 7.4): 2.2281454
• Log P: 2.2281604
• Molar Refractivity: 69.218 cm^3
• Polarizability: 26.908699 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.003

Product Information

• Purity: 95%