1-(3-aminophenyl)-5-methylimidazolidin-2-one

• ChemBase ID: 268431
• Molecular Formular: C10H13N3O
• Molecular Mass: 191.22972
• Monoisotopic Mass: 191.10586205
• SMILES: N1(C(=O)NCC1C)c1cc(N)ccc1
• Canonical SMILES: Nc1cccc(c1)N1C(C)CNC1=O
• InChI: InChI=1S/C10H13N3O/c1-7-6-12-10(14)13(7)9-4-2-3-8(11)5-9/h2-5,7H,6,11H2,1H3,(H,12,14)
• InChIKey: CFKGGWDGFSJGJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-aminophenyl)-5-methylimidazolidin-2-one
• IUPAC Traditional name: 1-(3-aminophenyl)-5-methylimidazolidin-2-one
• Synonyms: 1-(3-aminophenyl)-5-methylimidazolidin-2-one

Database IDs

• MDL Number: MFCD16622115
• PubChem SID: 164324341
• PubChem CID: 47003316

CALCULATED PROPERTIES

• Acid pKa: 15.570355
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.37097284
• LogD (pH = 7.4): 0.38114563
• Log P: 0.3812769
• Molar Refractivity: 54.7605 cm^3
• Polarizability: 20.43928 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C
• Hydrophobicity(logP): -0.025

Product Information

• Purity: 95%