1-(4-aminophenyl)-3-cyclopropyl-4,5-dihydroxy-2,3-dihydro-1H-imidazol-2-one

• ChemBase ID: 258039
• Molecular Formular: C12H13N3O3
• Molecular Mass: 247.24992
• Monoisotopic Mass: 247.09569129
• SMILES: n1(c(=O)n(c(c1O)O)c1ccc(N)cc1)C1CC1
• Canonical SMILES: Oc1n(c2ccc(cc2)N)c(=O)n(c1O)C1CC1
• InChI: InChI=1S/C12H13N3O3/c13-7-1-3-8(4-2-7)14-10(16)11(17)15(12(14)18)9-5-6-9/h1-4,9,16-17H,5-6,13H2
• InChIKey: NQSXUAXYTHHZIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-aminophenyl)-3-cyclopropyl-4,5-dihydroxy-2,3-dihydro-1H-imidazol-2-one
• IUPAC Traditional name: 1-(4-aminophenyl)-3-cyclopropyl-4,5-dihydroxyimidazol-2-one
• Synonyms: 1-(4-aminophenyl)-3-cyclopropyl-4,5-dihydroxy-1,3-dihydro-2H-imidazol-2-one

Database IDs

• MDL Number: MFCD11505602
• PubChem SID: 164313949
• PubChem CID: 39870358

CALCULATED PROPERTIES

• Acid pKa: 7.4860806
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.6390163
• LogD (pH = 7.4): 1.385915
• Log P: 1.6460371
• Molar Refractivity: 84.3842 cm^3
• Polarizability: 24.439186 Å^3
• Polar Surface Area: 90.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.122

Product Information

• Purity: 95%