1-(3-amino-4-chlorophenyl)imidazolidin-2-one

• ChemBase ID: 273905
• Molecular Formular: C9H10ClN3O
• Molecular Mass: 211.6482
• Monoisotopic Mass: 211.05123964
• SMILES: N1(C(=O)NCC1)c1cc(c(cc1)Cl)N
• Canonical SMILES: O=C1NCCN1c1ccc(c(c1)N)Cl
• InChI: InChI=1S/C9H10ClN3O/c10-7-2-1-6(5-8(7)11)13-4-3-12-9(13)14/h1-2,5H,3-4,11H2,(H,12,14)
• InChIKey: ZDRXXOIPTXAMEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-amino-4-chlorophenyl)imidazolidin-2-one
• IUPAC Traditional name: 1-(3-amino-4-chlorophenyl)imidazolidin-2-one
• Synonyms: 1-(3-amino-4-chlorophenyl)imidazolidin-2-one

Database IDs

• MDL Number: MFCD11167806
• PubChem SID: 164329815
• PubChem CID: 28740345

CALCULATED PROPERTIES

• Acid pKa: 15.585108
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.5684618
• LogD (pH = 7.4): 0.568743
• Log P: 0.56874657
• Molar Refractivity: 55.1465 cm^3
• Polarizability: 20.513313 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 224 - 226°C
• Hydrophobicity(logP): 0.555

Product Information

• Purity: 95%