1-(4-aminophenyl)imidazolidin-2-one

• ChemBase ID: 252761
• Molecular Formular: C9H11N3O
• Molecular Mass: 177.20314
• Monoisotopic Mass: 177.09021199
• SMILES: C1(=O)N(c2ccc(N)cc2)CCN1
• Canonical SMILES: O=C1NCCN1c1ccc(cc1)N
• InChI: InChI=1S/C9H11N3O/c10-7-1-3-8(4-2-7)12-6-5-11-9(12)13/h1-4H,5-6,10H2,(H,11,13)
• InChIKey: SLJMZNOYNSCQNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-aminophenyl)imidazolidin-2-one
• IUPAC Traditional name: 1-(4-aminophenyl)imidazolidin-2-one
• Synonyms: 1-(4-aminophenyl)imidazolidin-2-one

Database IDs

• MDL Number: MFCD09809796
• PubChem SID: 164308671
• PubChem CID: 13755491

CALCULATED PROPERTIES

• Acid pKa: 15.585823
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.04409834
• LogD (pH = 7.4): -0.03541003
• Log P: -0.035298113
• Molar Refractivity: 50.3417 cm^3
• Polarizability: 18.600609 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 171 - 173°C
• Hydrophobicity(logP): -0.544

Product Information

• Purity: 95%