1-[4-amino-2-(ethoxymethyl)-1H-imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-ol

• ChemBase ID: 288972
• Molecular Formular: C17H22N4O2
• Molecular Mass: 314.38218
• Monoisotopic Mass: 314.17427596
• SMILES: CC(O)(C)Cn1c(COCC)nc2c1c1ccccc1nc2N
• Canonical SMILES: CCOCc1nc2c(n1CC(O)(C)C)c1ccccc1nc2N
• InChI: InChI=1S/C17H22N4O2/c1-4-23-9-13-20-14-15(21(13)10-17(2,3)22)11-7-5-6-8-12(11)19-16(14)18/h5-8,22H,4,9-10H2,1-3H3,(H2,18,19)
• InChIKey: BXNMTOQRYBFHNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-amino-2-(ethoxymethyl)-1H-imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-ol
• IUPAC Traditional name: resiquimod
• Synonyms: 1-(4-Amino-2-(ethoxymethyl)-1H-imidazo[4,5-c]quinolin-1-yl)-2-methylpropan-2-ol

Database IDs

• CAS Number: 144875-48-9
• MDL Number: MFCD00937759
• PubChem SID: 180674503
• PubChem CID: 159603

CALCULATED PROPERTIES

• Acid pKa: 14.924561
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.526297
• LogD (pH = 7.4): 1.7160966
• Log P: 1.7191671
• Molar Refractivity: 89.7924 cm^3
• Polarizability: 36.54159 Å^3
• Polar Surface Area: 86.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%