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[ CAS No. 38585-62-5 ] {[proInfo.proName]}

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Chemical Structure| 38585-62-5
Chemical Structure| 38585-62-5
Structure of 38585-62-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 38585-62-5 ]

CAS No. :38585-62-5 MDL No. :MFCD00040986
Formula : C5H9ClN2O Boiling Point : -
Linear Structure Formula :- InChI Key :UBHDUFNPQJWPRQ-UHFFFAOYSA-N
M.W : 148.59 Pubchem ID :3084707
Synonyms :

Calculated chemistry of [ 38585-62-5 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.4
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 36.65
TPSA : 48.91 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.92 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 0.41
Log Po/w (WLOGP) : 0.86
Log Po/w (MLOGP) : -0.56
Log Po/w (SILICOS-IT) : 1.23
Consensus Log Po/w : 0.39

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.36
Solubility : 6.42 mg/ml ; 0.0432 mol/l
Class : Very soluble
Log S (Ali) : -1.0
Solubility : 14.7 mg/ml ; 0.0991 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.39
Solubility : 6.03 mg/ml ; 0.0406 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.56

Safety of [ 38585-62-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 38585-62-5 ]

* 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.

  • Upstream synthesis route of [ 38585-62-5 ]
  • Downstream synthetic route of [ 38585-62-5 ]

[ 38585-62-5 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 60-29-7 ]
  • [ 51605-32-4 ]
  • [ 38585-62-5 ]
YieldReaction ConditionsOperation in experiment
94% With ammonium chloride; sodium In methanol; ethanol; ammonia; water; isopropyl alcohol; acetone After the ammonia was collected, sodium (335 g., 15.23 m.) was added in portions and dissolved in the ammonia giving a deep blue solution.
The addition of sodium required about 15 minutes. 5-Methyl-4-imidazolecarboxylic acid ethyl ester (500 g., 3.25 m.) was added to 400 ml. of dry ethanol giving a wet powder.
This wet powder was added portionwise with caution to the sodium-ammonia solution over a period of about 30 minutes.
After the addition was completed, one liter of methanol was added carefully.
Ammonium chloride (810 g., 15.28 m.) was added very cautiously until the blue color was discharged whereupon the remaining ammonium chloride could be added more rapidly.
After the addition of the ammonium chloride, the ammonia was evaporated using a cold water heating bath.
As the volume of the mixture decreased, the heating bath was made warmer.
When nearly all the ammonia was gone, the mixture was heated with steam under a vacuum to remove the last traces of ammonia.
The removal of ammonia requires 7-15 hours.
Isopropanol (6 liters) was added to the residue and refluxed for one hour with vigorous stirring.
Water (100 ml.) was then added and the stirring continued for 10 minutes.
The mixture was then cooled to about
40° C. and acidified with hydrogen chloride gas and filtered.
The filter cake was washed with hot isopropanol and the combined filtrate concentrated to about one liter and diluted with 4 liters of acetone and 2 liters of ethyl ether.
The product was collected and dried at 60° C. under vacuum to give 4-(hydroxymethyl)-5-methylimidazole hydrochloride, yield 94 percent.
Reference: [1] Patent: US4063023, 1977, A,
  • 2
  • [ 123-91-1 ]
  • [ 38585-62-5 ]
YieldReaction ConditionsOperation in experiment
63% With hydrogenchloride; formaldehyd In ethanol EXAMPLE 15
Preparation of 4-hydroxymethyl-5-methylimidazole hydrochloride
A mixture of 1.48 g (0.01 mol) of 5-methylimidazole-4-carboxylic acid sodium salt, 2 ml of ~37percent formaldehyde solution and 3 ml of 1,4-dioxane was heated at 75°-85° C. for 3 hours.
After completion of the reaction, the solvent was stripped off, and the remaining residue was extracted with isopropanol.
The isopropanol extract was concentrated to give a viscous oil.
This viscous oil was dissolved in absolute ethanol and dry hydrogen chloride gas was passed through the resulting solution to afford 0.93 g of 4-hydroxymethyl-5-methylimidazole hydrochloride, m.p. 241°-244° C. Yield 63percent.
Reference: [1] Patent: US4292431, 1981, A,
  • 3
  • [ 123-91-1 ]
  • [ 38585-62-5 ]
Reference: [1] Patent: US4292431, 1981, A,
  • 4
  • [ 51605-32-4 ]
  • [ 38585-62-5 ]
Reference: [1] Patent: US3984293, 1976, A,
[2] Patent: US4063023, 1977, A,
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