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[ CAS No. 32673-41-9 ] {[proInfo.proName]}

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Chemical Structure| 32673-41-9
Chemical Structure| 32673-41-9
Structure of 32673-41-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 32673-41-9 ]

CAS No. :32673-41-9 MDL No. :MFCD00012697
Formula : C4H7ClN2O Boiling Point : -
Linear Structure Formula :- InChI Key :WFNASTYGEKUMIY-UHFFFAOYSA-N
M.W : 134.56 Pubchem ID :122926
Synonyms :

Calculated chemistry of [ 32673-41-9 ]

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.25
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 31.68
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) : -7.11 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 0.01
Log Po/w (WLOGP) : 0.55
Log Po/w (MLOGP) : -0.94
Log Po/w (SILICOS-IT) : 0.9
Consensus Log Po/w : 0.1

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.08
Solubility : 11.3 mg/ml ; 0.0837 mol/l
Class : Very soluble
Log S (Ali) : -0.59
Solubility : 34.7 mg/ml ; 0.258 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.98
Solubility : 14.0 mg/ml ; 0.104 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.38

Safety of [ 32673-41-9 ]

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 [ 32673-41-9 ]

* 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 [ 32673-41-9 ]
  • Downstream synthetic route of [ 32673-41-9 ]

[ 32673-41-9 ] Synthesis Path-Upstream   1~6

  • 1
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Reference: [1] Zhurnal Obshchei Khimii, 1947, vol. 17, p. 1718,1724[2] Chem.Abstr., 1948, p. 2967
  • 2
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  • [ 3034-50-2 ]
Reference: [1] Synthetic Communications, 2000, vol. 30, # 18, p. 3383 - 3389
[2] Patent: EP1196129, 2005, B1, . Location in patent: Page/Page column 8
  • 3
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YieldReaction ConditionsOperation in experiment
87.5% With hydrogenchloride; ammonium cerium (IV) nitrate; sodium ethanolate In ethanol; acetonitrile at 60℃; for 8 h; A mixture of acetonitrile and ethanol in a volume ratio of 2: 1 was added to the reactor,100 mmol of 1,3-dihydroxyacetone and 200 mmol of formaldehyde were dissolved in an organic solvent,100 mmol of cerium ammonium nitrate was added,Under normal pressure 60 conditions,Adding sodium ethoxide to adjust the pH to 10,15 mmol of catalyst was added,Stirring reaction 8h, obtained 4-hydroxymethyl imidazole,After completion of the reaction,Dropping concentrated HCl,Adjust pH = 2,filter,The filtered solid,Washed with saturated brine,Recrystallization from ethanol,Dried in vacuo to give the product 4-hydroxymethylimidazole hydrochloride.The purity of the prepared 4-hydroxymethylimidazolidine hydrochloride was 98.2percentThe yield was 87.5percent.
Reference: [1] Patent: CN106349165, 2017, A, . Location in patent: Paragraph 0016-0030
  • 4
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Reference: [1] Synthesis, 1983, # 7, p. 576
  • 5
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  • [ 6347-01-9 ]
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Reference: [1] Journal of Heterocyclic Chemistry, 1996, vol. 33, # 4, p. 1345 - 1354
  • 6
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  • [ 38585-61-4 ]
YieldReaction ConditionsOperation in experiment
99% With thionyl chloride In toluene (A)
4-(Chloromethyl)imidazole hydrochloride (1)
To a solution of 20 ml of toluene containing 2 ml of thionyl chloride was added 700 mg of 4-(hydroxymethyl)imidazole hydrochloride.
The reaction mixture was heated to the refluxing temperature of the solvent for 3 hours, cooled and concentrated to dryness under reduced pressure.
The title compound was obtained as a white solid (790 mg, 99percent yield).
Reference: [1] Journal of Organic Chemistry, 1990, vol. 55, # 6, p. 1890 - 1901
[2] Patent: US5218115, 1993, A,
[3] Journal of Organic Chemistry, 2008, vol. 73, # 21, p. 8591 - 8593
[4] Patent: US4847383, 1989, A,
[5] Annales pharmaceutiques francaises, 1998, vol. 56, # 6, p. 250 - 255
[6] Amino Acids, 2014, vol. 46, # 3, p. 621 - 631
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