1-[(2-aminophenyl)methyl]imidazolidin-2-one

• ChemBase ID: 247334
• Molecular Formular: C10H13N3O
• Molecular Mass: 191.22972
• Monoisotopic Mass: 191.10586205
• SMILES: C1(=O)N(Cc2c(N)cccc2)CCN1
• Canonical SMILES: O=C1NCCN1Cc1ccccc1N
• InChI: InChI=1S/C10H13N3O/c11-9-4-2-1-3-8(9)7-13-6-5-12-10(13)14/h1-4H,5-7,11H2,(H,12,14)
• InChIKey: FKWWNHWUJDMUPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-aminophenyl)methyl]imidazolidin-2-one
• IUPAC Traditional name: 1-[(2-aminophenyl)methyl]imidazolidin-2-one
• Synonyms: 1-[(2-aminophenyl)methyl]imidazolidin-2-one

Database IDs

• MDL Number: MFCD09802811
• PubChem SID: 164303244
• PubChem CID: 20121429

CALCULATED PROPERTIES

• Acid pKa: 14.24661
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.025990304
• LogD (pH = 7.4): 0.03115031
• Log P: 0.031216556
• Molar Refractivity: 55.1767 cm^3
• Polarizability: 20.449984 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 142 - 144°C
• Hydrophobicity(logP): -0.405

Product Information

• Purity: 95%