3-(3-aminophenyl)-1-phenylurea

• ChemBase ID: 253266
• Molecular Formular: C13H13N3O
• Molecular Mass: 227.26182
• Monoisotopic Mass: 227.10586205
• SMILES: C(=O)(Nc1cc(N)ccc1)Nc1ccccc1
• Canonical SMILES: O=C(Nc1cccc(c1)N)Nc1ccccc1
• InChI: InChI=1S/C13H13N3O/c14-10-5-4-8-12(9-10)16-13(17)15-11-6-2-1-3-7-11/h1-9H,14H2,(H2,15,16,17)
• InChIKey: HEPNAISIYKJLIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 66695-96-3
• MDL Number: MFCD08532932
• PubChem SID: 164309176
• PubChem CID: 302843

CALCULATED PROPERTIES

• Acid pKa: 11.499447
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 2.2795527
• LogD (pH = 7.4): 2.2895668
• Log P: 2.289729
• Molar Refractivity: 70.7532 cm^3
• Polarizability: 25.223503 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%