1-(3-aminophenyl)-2,3-dihydro-1H-imidazol-2-one

• ChemBase ID: 261261
• Molecular Formular: C9H9N3O
• Molecular Mass: 175.18726
• Monoisotopic Mass: 175.07456192
• SMILES: n1(c(=O)[nH]cc1)c1cc(N)ccc1
• Canonical SMILES: Nc1cccc(c1)n1cc[nH]c1=O
• InChI: InChI=1S/C9H9N3O/c10-7-2-1-3-8(6-7)12-5-4-11-9(12)13/h1-6H,10H2,(H,11,13)
• InChIKey: VSHJILYDEPFCDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-aminophenyl)-2,3-dihydro-1H-imidazol-2-one
• IUPAC Traditional name: 1-(3-aminophenyl)-3H-imidazol-2-one
• Synonyms: 1-(3-aminophenyl)-2,3-dihydro-1H-imidazol-2-one

Database IDs

• MDL Number: MFCD09813556
• PubChem SID: 164317171
• PubChem CID: 24688439

CALCULATED PROPERTIES

• Acid pKa: 10.338788
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.67704487
• LogD (pH = 7.4): 0.6842724
• Log P: 0.6848334
• Molar Refractivity: 49.7193 cm^3
• Polarizability: 18.355503 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 155 - 157°C
• Hydrophobicity(logP): 0.882

Product Information

• Purity: 95%