1-(3-aminophenyl)imidazolidin-2-one

• ChemBase ID: 258397
• Molecular Formular: C9H11N3O
• Molecular Mass: 177.20314
• Monoisotopic Mass: 177.09021199
• SMILES: N1(C(=O)NCC1)c1cc(N)ccc1
• Canonical SMILES: Nc1cccc(c1)N1CCNC1=O
• InChI: InChI=1S/C9H11N3O/c10-7-2-1-3-8(6-7)12-5-4-11-9(12)13/h1-3,6H,4-5,10H2,(H,11,13)
• InChIKey: BPKSYMQSNOQBGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-aminophenyl)imidazolidin-2-one
• IUPAC Traditional name: 1-(3-aminophenyl)imidazolidin-2-one
• Synonyms: 1-(3-aminophenyl)imidazolidin-2-one

Database IDs

• CAS Number: 938459-14-4
• MDL Number: MFCD09055391
• PubChem SID: 164314307
• PubChem CID: 24688436

CALCULATED PROPERTIES

• Acid pKa: 15.585087
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.04523081
• LogD (pH = 7.4): -0.0354246
• Log P: -0.035298113
• Molar Refractivity: 50.3417 cm^3
• Polarizability: 18.601767 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C
• Hydrophobicity(logP): -0.544

Product Information

• Purity: 95%