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

• ChemBase ID: 258462
• Molecular Formular: C12H13N3O3
• Molecular Mass: 247.24992
• Monoisotopic Mass: 247.09569129
• SMILES: n1(c(=O)n(c(c1O)O)C1CC1)c1cc(N)ccc1
• Canonical SMILES: Nc1cccc(c1)n1c(=O)n(c(c1O)O)C1CC1
• InChI: InChI=1S/C12H13N3O3/c13-7-2-1-3-9(6-7)15-11(17)10(16)14(12(15)18)8-4-5-8/h1-3,6,8,16-17H,4-5,13H2
• InChIKey: LETUTZOWEYKIPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11839841
• PubChem SID: 164314372
• PubChem CID: 39870590

CALCULATED PROPERTIES

• Acid pKa: 7.4810133
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.6362675
• LogD (pH = 7.4): 1.3835083
• Log P: 1.6460371
• Molar Refractivity: 84.3842 cm^3
• Polarizability: 24.44024 Å^3
• Polar Surface Area: 90.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164 - 166°C
• Hydrophobicity(logP): -0.122

Product Information

• Purity: 95%