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Home > Imidazoles > 94944-70-4
94944-70-4 | 1-(5-(1,1,2,2-Tetrahydroxybutyl)-1H-imidazol-2-yl)ethanone
CAS No: 94944-70-4 Catalog No: AG005U25 MDL No:
Product Description
Catalog Number:
AG005U25
Chemical Name:
1-(5-(1,1,2,2-Tetrahydroxybutyl)-1H-imidazol-2-yl)ethanone
CAS Number:
94944-70-4
Molecular Formula:
C9H14N2O5
Molecular Weight:
230.2179
IUPAC Name:
1-[5-[(1R,2S,3R)-1,2,3,4-tetrahydroxybutyl]-1H-imidazol-2-yl]ethanone
InChI:
InChI=1S/C9H14N2O5/c1-4(13)9-10-2-5(11-9)7(15)8(16)6(14)3-12/h2,6-8,12,14-16H,3H2,1H3,(H,10,11)/t6-,7-,8-/m1/s1
InChI Key:
CQSIXFHVGKMLGQ-BWZBUEFSSA-N
SMILES:
CCC(C(c1cnc([nH]1)C(=O)C)(O)O)(O)O
UNII:
HW195J55G1
Properties
Complexity:
250
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
3
Defined Bond Stereocenter Count:
0
Exact Mass:
230.09g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
5
Isotope Atom Count:
0
Molecular Weight:
230.22g/mol
Monoisotopic Mass:
230.09g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
127A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-2.7
Literature
| Title | Journal |
|---|---|
| Orally active 7-substituted (4-benzylphthalazin-1-yl)-2-methylpiperazin-1-yl]nicotinonitriles as active-site inhibitors of sphingosine 1-phosphate lyase for the treatment of multiple sclerosis. | Journal of medicinal chemistry 20140626 |
| Simultaneous quantitation of 2-acetyl-4-tetrahydroxybutylimidazole, 2- and 4-methylimidazoles, and 5-hydroxymethylfurfural in beverages by ultrahigh-performance liquid chromatography-tandem mass spectrometry. | Journal of agricultural and food chemistry 20120201 |
| Sphingosine-1-phosphate enhances satellite cell activation in dystrophic muscles through a S1PR2/STAT3 signaling pathway. | PloS one 20120101 |
| Inhibition of sphingosine 1-phosphate lyase for the treatment of rheumatoid arthritis: discovery of (E)-1-(4-((1R,2S,3R)-1,2,3,4-tetrahydroxybutyl)-1H-imidazol-2-yl)ethanone oxime (LX2931) and (1R,2S,3R)-1-(2-(isoxazol-3-yl)-1H-imidazol-4-yl)butane-1,2,3,4-tetraol (LX2932). | Journal of medicinal chemistry 20101223 |
| Pharmacokinetic/pharmacodynamic modelling of 2-acetyl-4(5)-tetrahydroxybutyl imidazole-induced peripheral lymphocyte sequestration through increasing lymphoid sphingosine 1-phosphate. | Xenobiotica; the fate of foreign compounds in biological systems 20100501 |
| Inhibition of sphingosine-1-phosphate lyase for the treatment of autoimmune disorders. | Journal of medicinal chemistry 20090709 |
| Heart-cutting two-dimensional liquid chromatography methods for quantification of 2-acetyl-4-(1,2,3,4-tetrahydroxybutyl)imidazole in Class III caramel colours. | Journal of chromatography. A 20080711 |
| Supercritical fluid extraction (SFE) of 4(5)-methylimidazole (4-MeI) and 2-acetyl-4(5)-(1,2,3,4)-tetrahydroxybutyl-imidazole (THI) from ground-coffee with high-performance liquid chromatographic-electrospray mass spectrometric quantification (HPLC/ESI-MS). | Food additives and contaminants 20061001 |
| Immunology. Dietary factors and immunological consequences. | Science (New York, N.Y.) 20050909 |
| Lymphocyte sequestration through S1P lyase inhibition and disruption of S1P gradients. | Science (New York, N.Y.) 20050909 |
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