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[ CAS No. 33781-38-3 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 33781-38-3
Chemical Structure| 33781-38-3
Chemical Structure| 33781-38-3
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Product Details of [ 33781-38-3 ]

CAS No. :33781-38-3 MDL No. :MFCD11219500
Formula : C9H9ClO Boiling Point : -
Linear Structure Formula :- InChI Key :WDXUNFVYUDYDQA-UHFFFAOYSA-N
M.W : 168.62 Pubchem ID :22504804
Synonyms :

Calculated chemistry of [ 33781-38-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 45.24
TPSA : 20.23 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.84 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.01
Log Po/w (XLOGP3) : 2.09
Log Po/w (WLOGP) : 2.0
Log Po/w (MLOGP) : 2.37
Log Po/w (SILICOS-IT) : 2.81
Consensus Log Po/w : 2.25

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.61
Solubility : 0.418 mg/ml ; 0.00248 mol/l
Class : Soluble
Log S (Ali) : -2.14
Solubility : 1.21 mg/ml ; 0.00716 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.03
Solubility : 0.157 mg/ml ; 0.000931 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 33781-38-3 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 33781-38-3 ]

* 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 [ 33781-38-3 ]
  • Downstream synthetic route of [ 33781-38-3 ]

[ 33781-38-3 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 33781-38-3 ]
  • [ 42348-86-7 ]
YieldReaction ConditionsOperation in experiment
85% With tert.-butylhydroperoxide In water at 100℃; for 24 h; General procedure: Caution. tert-Butyl hydroperoxide is an exceptionally dangerous chemical that is highly reactive, flammable, and toxic. It is corrosive to skin and mucous membranes and causes respiratory distress when inhaled. A solution of secondary alcohol (1 mmol) and 70percent TBHP (6 or 10 equiv.) was stirred at 100 °C for 24 h. The reaction mixture was quenched with the saturated solution of sodium thiosulfate (5 mL) and extracted with dichloromethane (3 x 10 mL). The combined dichloromethane extracts were dried over anhydrous Na2SO4 and filtered, and then the solvent was removed under reduced pressure. The residue was purified by flash column chromatography on silica gel with PE or PE/EtOAc as the eluent to obtain the desired products.
Reference: [1] Synthetic Communications, 2016, vol. 46, # 21, p. 1747 - 1758
[2] Chinese Journal of Chemistry, 2017, vol. 35, # 9, p. 1391 - 139
  • 2
  • [ 33781-38-3 ]
  • [ 42348-86-7 ]
  • [ 1330776-76-5 ]
Reference: [1] Synlett, 2011, # 20, p. 3031 - 3035
  • 3
  • [ 42348-86-7 ]
  • [ 33781-38-3 ]
YieldReaction ConditionsOperation in experiment
94.8% With sodium tetrahydroborate; water In tetrahydrofuran at 0 - 20℃; for 13 h; To a solution of 5-chloro-2,3-dihydro-1H-inden-1-one (500g. 301.2 mrnol) in TI-IF (500 mL) was added sodium borohydride solution (23.0 g, 602.4 mmol) in water (100 mE) at 0 °C drop-wise in I h. The resulting reaction mixture was stirred at ambient temperalure for 12 h. After completion, thereaction mixture was quenched with water (500 mL) and extracted with ethyl acetate (3 x 1500 mE), The organic layers were combined, dried over sodium sulfate and concentrated under reduced pressure to obtain a racemic mixture of (S)-5-chioro-2,3-dihydro- IH-inden- 1 -ol and (R)-5-chloro-2,3-dihydro- 1H-inden- 1-ol (48.0 g, 94.8 percent yield), which was used in next step without purification.
Reference: [1] Journal of the American Chemical Society, 2005, vol. 127, # 30, p. 10482 - 10483
[2] Patent: WO2017/147410, 2017, A1, . Location in patent: Page/Page column 134; 135
[3] Bulletin de la Societe Chimique de France, 1973, p. 3096 - 3099
[4] Journal of Medicinal Chemistry, 2005, vol. 48, # 5, p. 1563 - 1575
[5] Journal of Medicinal Chemistry, 2005, vol. 48, # 6, p. 1796 - 1805
[6] Patent: US2006/25601, 2006, A1, . Location in patent: Page/Page column 11
[7] Patent: US2004/209936, 2004, A1,
[8] Bioorganic and Medicinal Chemistry Letters, 2007, vol. 17, # 23, p. 6463 - 6466
[9] Journal of Organic Chemistry, 2018, vol. 83, # 1, p. 452 - 458
[10] Journal of Organic Chemistry, 2018, vol. 83, # 8, p. 4348 - 4354
  • 4
  • [ 3946-29-0 ]
  • [ 33781-38-3 ]
Reference: [1] Bulletin de la Societe Chimique de France, 1973, p. 3096 - 3099
  • 5
  • [ 108-90-7 ]
  • [ 33781-38-3 ]
Reference: [1] Bulletin de la Societe Chimique de France, 1973, p. 3096 - 3099
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