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[ CAS No. 5781-53-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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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+
Accessible (Haz class 3, 4, 5 or 8), International USD 200+
3d Animation Molecule Structure of 5781-53-3
Chemical Structure| 5781-53-3
Chemical Structure| 5781-53-3
Structure of 5781-53-3 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 5781-53-3 ]

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Product Details of [ 5781-53-3 ]

CAS No. :5781-53-3 MDL No. :MFCD00000705
Formula : C3H3ClO3 Boiling Point : -
Linear Structure Formula :- InChI Key :ZXUQEPZWVQIOJE-UHFFFAOYSA-N
M.W : 122.51 Pubchem ID :79846
Synonyms :

Calculated chemistry of [ 5781-53-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 7
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.33
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 22.82
TPSA : 43.37 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) : -6.29 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.13
Log Po/w (XLOGP3) : 1.06
Log Po/w (WLOGP) : -0.08
Log Po/w (MLOGP) : -0.5
Log Po/w (SILICOS-IT) : 0.38
Consensus Log Po/w : 0.4

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.14
Solubility : 8.97 mg/ml ; 0.0732 mol/l
Class : Very soluble
Log S (Ali) : -1.56
Solubility : 3.36 mg/ml ; 0.0274 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.47
Solubility : 41.0 mg/ml ; 0.335 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.65

Safety of [ 5781-53-3 ]

Signal Word:Danger Class:8,3
Precautionary Statements:P280-P305+P351+P338-P310 UN#:2920
Hazard Statements:H226-H314 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 5781-53-3 ]

* 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 [ 5781-53-3 ]
  • Downstream synthetic route of [ 5781-53-3 ]

[ 5781-53-3 ] Synthesis Path-Upstream   1~8

  • 1
  • [ 5781-53-3 ]
  • [ 1033931-93-9 ]
  • [ 1402597-29-8 ]
  • [ 4295-06-1 ]
Reference: [1] Angewandte Chemie - International Edition, 2015, vol. 54, # 24, p. 7144 - 7148[2] Angew. Chem., 2015, vol. 54, p. 7144 - 7148,5
[3] Angewandte Chemie - International Edition, 2015, vol. 54, # 24, p. 7144 - 7148[4] Angew. Chem., 2015, vol. 54, p. 7144 - 7148,5
  • 2
  • [ 5781-53-3 ]
  • [ 120-72-9 ]
  • [ 18372-22-0 ]
Reference: [1] Organic and Biomolecular Chemistry, 2018, vol. 16, # 22, p. 4127 - 4140
[2] Liebigs Annalen der Chemie, 1987, p. 901 - 910
[3] Tetrahedron, 1997, vol. 53, # 6, p. 2055 - 2060
  • 3
  • [ 5781-53-3 ]
  • [ 67-56-1 ]
  • [ 26845-47-6 ]
Reference: [1] Tetrahedron Letters, 1998, vol. 39, # 40, p. 7317 - 7320
  • 4
  • [ 5781-53-3 ]
  • [ 67-56-1 ]
  • [ 31053-10-8 ]
  • [ 6297-22-9 ]
Reference: [1] Tetrahedron Letters, 1998, vol. 39, # 40, p. 7317 - 7320
  • 5
  • [ 5781-53-3 ]
  • [ 5680-79-5 ]
  • [ 89464-63-1 ]
Reference: [1] Tetrahedron Letters, 2009, vol. 50, # 9, p. 1045 - 1047
[2] Journal of Medicinal Chemistry, 1992, vol. 35, # 14, p. 2652 - 2658
[3] J. Gen. Chem. USSR (Engl. Transl.), 1962, vol. 32, p. 2315 - 2320[4] Zhurnal Obshchei Khimii, 1962, vol. 32, p. 2348 - 2353
[5] Journal of the American Chemical Society, 2005, vol. 127, # 21, p. 7680 - 7681
[6] Patent: WO2005/87767, 2005, A1, . Location in patent: Page/Page column 25-26
  • 6
  • [ 5781-53-3 ]
  • [ 931-50-0 ]
  • [ 62783-63-5 ]
Reference: [1] Tetrahedron, 1996, vol. 52, # 42, p. 13513 - 13520
[2] Patent: US2006/287322, 2006, A1, . Location in patent: Page/Page column 17
  • 7
  • [ 5781-53-3 ]
  • [ 35634-10-7 ]
  • [ 83249-10-9 ]
YieldReaction ConditionsOperation in experiment
63%
Stage #1: at -80 - 0℃;
Stage #2: for 2 h; Alkaline conditions
A solution of [l.l.ljpropellane in Et20 2 (500 mL; 161 mmol, 1 equiv.), and a solution of methyl chlorooxoacetate 3 (16.3 mL, 177 mmol, 1.1 equiv.) in Et20 (49.7 mL) were prepared independently. The entire reactor was flushed with pure Et20 (pump 1: 4.0 mL-min-1, pump 2: 0.5 mL-min-1) for 5 min. The solution of reagent (2) at 0 to -80 °C was then injected at a flow rate of 4.0 mL-min"1 and the solution of reagent (3) at room temperature was then injected at a flow rate of 0.5 mL-min-1 to the photoreactor (volume 58 mL; FEP tube was rotated on the lamp) in an ice bath. The reaction mixture was quenched with aqueous basic solution of NaOH, KOH, NaHC03 or KHC03, etc after the solution exits the photoreactor. After 2 h of vigorous stirring, the aqueous layer was separated and acidified until pH = 1. The mixture was then extracted with DCM (3 x 500 mL). The combined organic layers were dried over MgS04, filtered and concentrated under reduced pressure to provide 3- (methoxycarbonyl)bicyclo[l.l.l]pentane-l-carboxylic acid (9, 17.5 g, 103 mmol, 63percent) as a pale yellow solid
Reference: [1] Patent: WO2017/157932, 2017, A1, . Location in patent: Page/Page column 27
  • 8
  • [ 5781-53-3 ]
  • [ 143211-10-3 ]
Reference: [1] Tetrahedron, 1999, vol. 55, # 37, p. 11343 - 11364
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