4-[2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethoxy]-4-oxobutanoic acid

• ChemBase ID: 54803
• Molecular Formular: C10H13N3O6
• Molecular Mass: 271.22672
• Monoisotopic Mass: 271.08043515
• SMILES: c1(n(c(nc1)C)CCOC(=O)CCC(=O)O)[N+](=O)[O-]
• Canonical SMILES: OC(=O)CCC(=O)OCCn1c(C)ncc1[N+](=O)[O-]
• InChI: InChI=1S/C10H13N3O6/c1-7-11-6-8(13(17)18)12(7)4-5-19-10(16)3-2-9(14)15/h6H,2-5H2,1H3,(H,14,15)
• InChIKey: APPATXNXXOVPAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethoxy]-4-oxobutanoic acid
• IUPAC Traditional name: 4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-4-oxobutanoic acid
• Synonyms: 4-[2-(2-Methyl-5-nitro-1H-imidazol-1-yl)ethoxy]-4-oxobutanoic acid

Database IDs

• CAS Number: 13182-87-1
• MDL Number: MFCD00425441
• PubChem SID: 162059566
• PubChem CID: 83212

CALCULATED PROPERTIES

• Acid pKa: 3.4958153
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.3826592
• LogD (pH = 7.4): -3.620558
• Log P: -0.6678491
• Molar Refractivity: 61.2653 cm^3
• Polarizability: 23.431513 Å^3
• Polar Surface Area: 127.24 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false