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

• ChemBase ID: 798488
• Molecular Formular: C14H21N4O3+
• Molecular Mass: 293.34154
• Monoisotopic Mass: 293.16136555
• SMILES: [NH4+].n1c(c(cc(c1)C)C(=O)O)C1=NC(C(=O)N1)(C(C)C)C
• Canonical SMILES: Cc1cnc(c(c1)C(=O)O)C1=NC(C(=O)N1)(C)C(C)C.[NH4+]
• InChI: InChI=1S/C14H17N3O3.H3N/c1-7(2)14(4)13(20)16-11(17-14)10-9(12(18)19)5-8(3)6-15-10;/h5-7H,1-4H3,(H,18,19)(H,16,17,20);1H3/p+1
• InChIKey: FBJUTZMAUXJMMH-UHFFFAOYSA-O

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 104098-49-9

CALCULATED PROPERTIES

• Acid pKa: 3.6784585
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.122167386
• LogD (pH = 7.4): -1.349883
• Log P: 1.8283861
• Molar Refractivity: 73.0683 cm^3
• Polarizability: 27.663776 Å^3
• Polar Surface Area: 91.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%