4-(4-acetamido-1-methyl-1H-imidazole-2-amido)-1-methyl-1H-imidazole-2-carboxylic acid

• ChemBase ID: 52857
• Molecular Formular: C12H14N6O4
• Molecular Mass: 306.27736
• Monoisotopic Mass: 306.10765296
• SMILES: c1(nc(cn1C)NC(=O)C)C(=O)Nc1cn(c(n1)C(=O)O)C
• Canonical SMILES: CC(=O)Nc1nc(n(c1)C)C(=O)Nc1nc(n(c1)C)C(=O)O
• InChI: InChI=1S/C12H14N6O4/c1-6(19)13-7-4-17(2)9(14-7)11(20)16-8-5-18(3)10(15-8)12(21)22/h4-5H,1-3H3,(H,13,19)(H,16,20)(H,21,22)
• InChIKey: UDBCLYKWSVMXAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-acetamido-1-methyl-1H-imidazole-2-amido)-1-methyl-1H-imidazole-2-carboxylic acid
• IUPAC Traditional name: 4-(4-acetamido-1-methylimidazole-2-amido)-1-methylimidazole-2-carboxylic acid
• Synonyms: 4-(4-Acetamido-1-methyl-1H-imidazole-2-carboxamido)-1-methyl-1H-imidazole-2-carboxylic acid

Database IDs

• CAS Number: 484017-92-7
• MDL Number: MFCD17011833
• PubChem SID: 162057620
• PubChem CID: 49757968

CALCULATED PROPERTIES

• Acid pKa: 2.9891086
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.3610356
• LogD (pH = 7.4): -3.3614957
• Log P: 0.11484082
• Molar Refractivity: 78.9951 cm^3
• Polarizability: 27.574604 Å^3
• Polar Surface Area: 131.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%