6-(5-methyl-2-oxo-2,3-dihydro-1H-imidazol-4-yl)-6-oxohexanoic acid

• ChemBase ID: 14142
• Molecular Formular: C10H14N2O4
• Molecular Mass: 226.22916
• Monoisotopic Mass: 226.09535694
• SMILES: c1([nH]c(=O)[nH]c1C)C(=O)CCCCC(=O)O
• Canonical SMILES: OC(=O)CCCCC(=O)c1[nH]c(=O)[nH]c1C
• InChI: InChI=1S/C10H14N2O4/c1-6-9(12-10(16)11-6)7(13)4-2-3-5-8(14)15/h2-5H2,1H3,(H,14,15)(H2,11,12,16)
• InChIKey: QOKBZTDZIZMTMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(5-methyl-2-oxo-2,3-dihydro-1H-imidazol-4-yl)-6-oxohexanoic acid
• IUPAC Traditional name: 6-(5-methyl-2-oxo-1,3-dihydroimidazol-4-yl)-6-oxohexanoic acid
• Synonyms: 6-(5-Methyl-2-oxo-2,3-dihydro-1H-imidazol-4-yl)-6-oxo-hexanoic acid

Database IDs

• MDL Number: MFCD01909723
• PubChem SID: 160977449
• PubChem CID: 88309

CALCULATED PROPERTIES

• Acid pKa: 4.2904553
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.72805446
• LogD (pH = 7.4): -2.4663062
• Log P: 0.50544965
• Molar Refractivity: 57.1154 cm^3
• Polarizability: 21.241985 Å^3
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false