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[ CAS No. 5006-68-8 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 5006-68-8
Chemical Structure| 5006-68-8
Chemical Structure| 5006-68-8
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Product Details of [ 5006-68-8 ]

CAS No. :5006-68-8 MDL No. :MFCD00159670
Formula : C5H7N3O3 Boiling Point : -
Linear Structure Formula :- InChI Key :DFMZECOLZRIPOT-UHFFFAOYSA-N
M.W : 157.13 Pubchem ID :3248693
Synonyms :

Calculated chemistry of [ 5006-68-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.4
Num. rotatable bonds : 3
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 38.28
TPSA : 83.87 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.58 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.61
Log Po/w (XLOGP3) : -0.45
Log Po/w (WLOGP) : -0.22
Log Po/w (MLOGP) : -1.57
Log Po/w (SILICOS-IT) : -2.02
Consensus Log Po/w : -0.73

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -0.67
Solubility : 33.7 mg/ml ; 0.214 mol/l
Class : Very soluble
Log S (Ali) : -0.85
Solubility : 22.4 mg/ml ; 0.143 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.01
Solubility : 153.0 mg/ml ; 0.973 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.21

Safety of [ 5006-68-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 5006-68-8 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Downstream synthetic route of [ 5006-68-8 ]

[ 5006-68-8 ] Synthesis Path-Downstream   1~24

  • 1
  • [ 108-24-7 ]
  • [ 5006-68-8 ]
  • [ 14766-54-2 ]
YieldReaction ConditionsOperation in experiment
90% With pyridine for 1h; Heating;
  • 2
  • [ 3034-38-6 ]
  • [ 107-07-3 ]
  • [ 5006-68-8 ]
YieldReaction ConditionsOperation in experiment
13.7% for 24h; Heating;
YieldReaction ConditionsOperation in experiment
Bromethyl-imidazol (III) + Morpholin.;
4(5)-Nitroimidazol, β-Ethoxyethyltosylat, H2SO4;
4(5)-Nitroimidazol, 2-Chlorethanol;
Stamm-Verb. + β-Ethoxyethyl-tosylat + H2SO4.;
Stamm-Verb. (Nitrierung).;
5-Nitroimidazol, 1. HCO-O-Ac - H3PO4 - Ethylenoxid, 2. KOH;
aus d. Stamm-Verb. + Ethylenoxid.;
aus entspr. Ethylether.;

  • 4
  • [ 98-59-9 ]
  • [ 5006-68-8 ]
  • [ 14766-57-5 ]
YieldReaction ConditionsOperation in experiment
84% With pyridine
  • 5
  • [ 5006-68-8 ]
  • 5-(5-nitroimidazo-1-yl)isoxazolidine [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 1: 84 percent / pyridine 2: 51 percent / NaOEt / ethanol 3: tetrahydrofuran / Heating 4: HCOOH / methanol
  • 6
  • [ 5006-68-8 ]
  • 3-hydroxymethyl-5-(5-nitroimidazo-1-yl)isoxazoline [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 1: 84 percent / pyridine 2: 51 percent / NaOEt / ethanol 3: benzene; tetrahydrofuran 4: 7 percent / HCOOH / methanol
  • 7
  • [ 5006-68-8 ]
  • 5-(-5-nitroimidazol-1-yl)-3-phenyl-4,5-dihydroisoxazole [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: 84 percent / pyridine 2: 51 percent / NaOEt / ethanol 3: 36 percent / Et3N / tetrahydrofuran
  • 8
  • [ 5006-68-8 ]
  • 2-methyl-5-(5-nitroimidazol-1-yl)-3-phenylisoxazolidine [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: 84 percent / pyridine 2: 51 percent / NaOEt / ethanol 3: 21 percent / toluene / 72 h / Heating
  • 9
  • [ 5006-68-8 ]
  • 5-(5-nitro-imidazol-1-yl)-2-(tetrahydro-pyran-2-yl)-isoxazolidine [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: 84 percent / pyridine 2: 51 percent / NaOEt / ethanol 3: tetrahydrofuran / Heating
  • 10
  • [ 5006-68-8 ]
  • 5-(5-nitro-imidazol-1-yl)-3-(tetrahydro-pyran-2-yloxymethyl)-4,5-dihydro-isoxazole [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: 84 percent / pyridine 2: 51 percent / NaOEt / ethanol 3: benzene; tetrahydrofuran
  • 11
  • [ 5006-68-8 ]
  • [ 508235-09-4 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: 84 percent / pyridine 2: 51 percent / NaOEt / ethanol
  • 12
  • [ 5006-68-8 ]
  • [ 138745-04-7 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 1: 90 percent / pyridine / 1 h / Heating 2: 19 percent / chlorobenzene / 15 h / 132 °C 3: 81 percent / SOCl2 / 6 h / Ambient temperature 4: 6 percent / Bu4NBr / H2O; toluene / 48 h
  • 13
  • [ 5006-68-8 ]
  • [ 138745-05-8 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 1: 90 percent / pyridine / 1 h / Heating 2: 19 percent / chlorobenzene / 15 h / 132 °C 3: 81 percent / SOCl2 / 6 h / Ambient temperature 4: 31 percent / Bu4NBr / H2O; toluene / 48 h
  • 14
  • [ 5006-68-8 ]
  • [ 4331-63-9 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: 90 percent / pyridine / 1 h / Heating 2: 19 percent / chlorobenzene / 15 h / 132 °C
  • 15
  • [ 5006-68-8 ]
  • [ 57589-72-7 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: 90 percent / pyridine / 1 h / Heating 2: 19 percent / chlorobenzene / 15 h / 132 °C 3: 81 percent / SOCl2 / 6 h / Ambient temperature
  • 17
  • [ 5006-68-8 ]
  • C5H6ClN3O4S [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: N-ethyl-N,N-diisopropylamine; dmap / dichloromethane / 3 h / 0 - 20 °C 2: N,N-dimethyl-formamide / 16 h / 20 °C 3: N-chloro-succinimide; hydrogenchloride / water; acetonitrile / 0.67 h / 10 - 20 °C
  • 18
  • [ 5006-68-8 ]
  • N-(2-methoxyethyl)-2-(5-nitro-1H-imidazol-1-yl)ethane-1-sulfonamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 1: N-ethyl-N,N-diisopropylamine; dmap / dichloromethane / 3 h / 0 - 20 °C 2: N,N-dimethyl-formamide / 16 h / 20 °C 3: N-chloro-succinimide; hydrogenchloride / water; acetonitrile / 0.67 h / 10 - 20 °C 4: N-ethyl-N,N-diisopropylamine / dichloromethane / 16 h / 0 - 20 °C
  • 19
  • [ 5006-68-8 ]
  • S-[2-(5-nitro-1H-imidazol-1-yl)ethyl] ethanethioate [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: N-ethyl-N,N-diisopropylamine; dmap / dichloromethane / 3 h / 0 - 20 °C 2: N,N-dimethyl-formamide / 16 h / 20 °C
  • 20
  • [ 5006-68-8 ]
  • N-(2-[tert-butyl(dimethyl)silyl]oxy}ethyl)-2-(5-nitro-1H-imidazol-1-yl)ethanesulfonamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 1: N-ethyl-N,N-diisopropylamine; dmap / dichloromethane / 3 h / 0 - 20 °C 2: N,N-dimethyl-formamide / 16 h / 20 °C 3: N-chloro-succinimide; hydrogenchloride / water; acetonitrile / 0.67 h / 10 - 20 °C 4: N-ethyl-N,N-diisopropylamine / dichloromethane / 16 h / 0 - 20 °C
  • 21
  • [ 5006-68-8 ]
  • N-(2-hydroxyethyl)-2-(5-nitro-1H-imidazol-1-yl)ethanesulfonamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 5 steps 1: N-ethyl-N,N-diisopropylamine; dmap / dichloromethane / 3 h / 0 - 20 °C 2: N,N-dimethyl-formamide / 16 h / 20 °C 3: N-chloro-succinimide; hydrogenchloride / water; acetonitrile / 0.67 h / 10 - 20 °C 4: N-ethyl-N,N-diisopropylamine / dichloromethane / 16 h / 0 - 20 °C 5: acetic acid / water; tetrahydrofuran / 72 h / 20 °C
  • 22
  • [ 5006-68-8 ]
  • di-tert-butyl (2-(((5-nitro-1H-imidazol-1-yl)ethyl)sulfonamido)ethyl) phosphate [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 6 steps 1.1: N-ethyl-N,N-diisopropylamine; dmap / dichloromethane / 3 h / 0 - 20 °C 2.1: N,N-dimethyl-formamide / 16 h / 20 °C 3.1: N-chloro-succinimide; hydrogenchloride / water; acetonitrile / 0.67 h / 10 - 20 °C 4.1: N-ethyl-N,N-diisopropylamine / dichloromethane / 16 h / 0 - 20 °C 5.1: acetic acid / water; tetrahydrofuran / 72 h / 20 °C 6.1: Imidazole hydrochloride; 1H-imidazole / N,N-dimethyl-formamide / 1 h / 20 °C 6.2: 1 h / 0 - 20 °C
  • 23
  • [ 5006-68-8 ]
  • 2-(((5-nitro-1H-imidazol-1-yl)ethyl)sulfonamido)ethyl dihydrogen phosphate [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 7 steps 1.1: N-ethyl-N,N-diisopropylamine; dmap / dichloromethane / 3 h / 0 - 20 °C 2.1: N,N-dimethyl-formamide / 16 h / 20 °C 3.1: N-chloro-succinimide; hydrogenchloride / water; acetonitrile / 0.67 h / 10 - 20 °C 4.1: N-ethyl-N,N-diisopropylamine / dichloromethane / 16 h / 0 - 20 °C 5.1: acetic acid / water; tetrahydrofuran / 72 h / 20 °C 6.1: Imidazole hydrochloride; 1H-imidazole / N,N-dimethyl-formamide / 1 h / 20 °C 6.2: 1 h / 0 - 20 °C 7.1: hydrogenchloride / 1,4-dioxane / 4 h / 20 °C
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