ammonium 2-[4-methyl-5-oxo-4-(propan-2-yl)-4,5-dihydro-1H-imidazol-2-yl]quinoline-3-carboxylic acid

• ChemBase ID: 798379
• Molecular Formular: C17H21N4O3+
• Molecular Mass: 329.37364
• Monoisotopic Mass: 329.16136555
• SMILES: [NH4+].c1cc2c(cc1)cc(c(n2)C1=NC(C(=O)N1)(C(C)C)C)C(=O)O
• Canonical SMILES: CC(C1(C)N=C(NC1=O)c1nc2ccccc2cc1C(=O)O)C.[NH4+]
• InChI: InChI=1S/C17H17N3O3.H3N/c1-9(2)17(3)16(23)19-14(20-17)13-11(15(21)22)8-10-6-4-5-7-12(10)18-13;/h4-9H,1-3H3,(H,21,22)(H,19,20,23);1H3/p+1
• InChIKey: VJBCNMFKFZIXHC-UHFFFAOYSA-O

NAMES AND DATABASE IDS

Names

• IUPAC name: ammonium 2-[4-methyl-5-oxo-4-(propan-2-yl)-4,5-dihydro-1H-imidazol-2-yl]quinoline-3-carboxylic acid
• IUPAC Traditional name: ammonium imazaquin
• Synonyms: 2-(4,5-dihydro-4-methyl-4-(1-methylethyl)-5-oxo-1h-imidazol-2-yl)-3-quinolinecarboxylic acid monoammonium salt

Database IDs

• CAS Number: 81335-47-9

CALCULATED PROPERTIES

• Acid pKa: 3.6689467
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.0024773
• LogD (pH = 7.4): -0.48096457
• Log P: 2.726477
• Molar Refractivity: 84.1053 cm^3
• Polarizability: 33.360676 Å^3
• Polar Surface Area: 91.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%