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Home > Imidazoles > 95120-07-3
95120-07-3 | 1-[4-(1,2,3,4-tetrahydroxybutyl)-3H-imidazol-2-yl]ethanone
CAS No: 95120-07-3 Catalog No: AG005T6A MDL No:
Product Description
Catalog Number:
AG005T6A
Chemical Name:
1-[4-(1,2,3,4-tetrahydroxybutyl)-3H-imidazol-2-yl]ethanone
CAS Number:
95120-07-3
Molecular Formula:
C9H14N2O5
Molecular Weight:
230.2179
IUPAC Name:
1-[5-(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)
InChI Key:
CQSIXFHVGKMLGQ-UHFFFAOYSA-N
SMILES:
CC(=O)c1ncc([nH]1)C(C(C(CO)O)O)O
Properties
Complexity:
250
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
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:
3
Undefined Bond Stereocenter Count:
0
XLogP3:
-2.7
Literature
| Title | Journal |
|---|---|
| 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 |
| S1P is associated with protection in human and experimental cerebral malaria. | Molecular medicine (Cambridge, Mass.) 20110101 |
| 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 |
| 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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