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[ CAS No. 252742-72-6 ] {[proInfo.proName]}

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Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
Limited Quantity USD 15-60
Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
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3d Animation Molecule Structure of 252742-72-6
Chemical Structure| 252742-72-6
Chemical Structure| 252742-72-6
Structure of 252742-72-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 252742-72-6 ]

CAS No. :252742-72-6 MDL No. :MFCD07776630
Formula : C3H4ClN3O Boiling Point : -
Linear Structure Formula :- InChI Key :ZLRBJVJEQXBAAI-UHFFFAOYSA-N
M.W : 133.54 Pubchem ID :135546685
Synonyms :

Calculated chemistry of [ 252742-72-6 ]

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.33
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 28.97
TPSA : 61.54 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) : -7.23 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.49
Log Po/w (XLOGP3) : -0.16
Log Po/w (WLOGP) : -0.32
Log Po/w (MLOGP) : -0.26
Log Po/w (SILICOS-IT) : 1.92
Consensus Log Po/w : 0.33

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.96
Solubility : 14.5 mg/ml ; 0.109 mol/l
Class : Very soluble
Log S (Ali) : -0.68
Solubility : 28.1 mg/ml ; 0.21 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.76
Solubility : 2.34 mg/ml ; 0.0175 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.41

Safety of [ 252742-72-6 ]

Signal Word:Danger Class:8
Precautionary Statements:P260-P264-P270-P280-P301+P330+P331-P303+P361+P353-P304+P340-P305+P351+P338-P310-P363-P405-P501 UN#:3261
Hazard Statements:H302-H314 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 252742-72-6 ]

* 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 [ 252742-72-6 ]
  • Downstream synthetic route of [ 252742-72-6 ]

[ 252742-72-6 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 563-41-7 ]
  • [ 74974-54-2 ]
  • [ 252742-72-6 ]
YieldReaction ConditionsOperation in experiment
62% at 20℃; 4.0 g Semicarbazide hydrochloride, 9.67 mL 2-chloro-1,1,1-trimethoxyethane and 40 mL methanol were combined and stirred at ambient temperature for 3 d. After this time additional 3.5 mL 2-chloro-1,1,1-trimethoxyethane was added to complete the reaction. The mixture was then concentrated under reduced pressure and the crude product was partitioned between ethyl acetate and 1N hydrochloric acid. The organic phase separated and it was washed with additional 1N hydrochloric acid (.x.2). The combined aqueous extracts were extracted with ethyl acetate (.x.5) and all of the organic fraction were then combined, dried over sodium sulfate, filtered and the filtrate was concentrated under reduced pressure. The solid that remained was triturated with ethyl acetate to give the title compound which was used without further purification.Yield: 2.97g (62percent of theory)Analysis: 1H NMR (500 MHz, dimethyl sulfoxide-d6) in ppm 4.49 (2H, s), 11.55 (1H, br. s.), 11.70 (1H, br. s.)
Reference: [1] Tetrahedron Letters, 2000, vol. 41, # 44, p. 8661 - 8664
[2] Patent: US2012/28939, 2012, A1, . Location in patent: Page/Page column 27
[3] Patent: WO2011/92128, 2011, A1, . Location in patent: Page/Page column 51-52
[4] Patent: WO2014/139328, 2014, A1, . Location in patent: Page/Page column 614
[5] Patent: WO2006/133426, 2006, A2, . Location in patent: Page/Page column 276
  • 2
  • [ 24021-90-7 ]
  • [ 252742-72-6 ]
YieldReaction ConditionsOperation in experiment
87.4% With thionyl chloride In hexane; acetonitrile EXAMPLE 3
Preparation of 3-Chloromethyl-1,2,4-triazolin-5-one
Thionyl chloride (19.9 g) was added, over five minutes, to a slurry of 3-hydroxymethyl-1,2,4-triazolin-5-one (17 g) in acetonitrile (170 ml) at 20° C. under a nitrogen atmosphere.
The reaction mixture as aged at 20° C. for 18 hours. [Note: after 30 minutes all the starting material had dissolved.
At 1 hour the product began to crystallise]. TLC analysis (SiO2; ethyl acetate/methanol(9/1); I2) indicated that the reaction was complete. Hexane(510 ml) was added in one portion, the reaction cooled in an ice bath for 1 hour and the product collected by filtration.
The solid was washed with hexane(100 ml) and dried in vacuo. 3-Chloromethyl-1,2,4-triazolin-5-one(17.2 g) was obtained as a white solid in 87.4percent yield. mp 197-199° C.; 1H NMR in d6 DMSO δ=4.43(2H, s, CH2), 11.48 (1H, s, NH) and 11.64(1H, s, NH)ppm and 13C NMR in d6 DMSO, δ=37.0(ClCH2), 144.4(CH2C=N) and 156.8 (NHCONH) ppm.
Reference: [1] Tetrahedron Letters, 2000, vol. 41, # 44, p. 8661 - 8664
[2] Patent: US6297376, 2001, B1,
[3] Patent: WO2017/106062, 2017, A1, . Location in patent: Page/Page column 65
  • 3
  • [ 74974-54-2 ]
  • [ 252742-72-6 ]
Reference: [1] Patent: US2003/187274, 2003, A1,
  • 4
  • [ 4426-72-6 ]
  • [ 74974-54-2 ]
  • [ 252742-72-6 ]
Reference: [1] Patent: WO2009/67233, 2009, A1, . Location in patent: Page/Page column 69
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