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[ CAS No. 2040-88-2 ] {[proInfo.proName]}

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Chemical Structure| 2040-88-2
Chemical Structure| 2040-88-2
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Product Details of [ 2040-88-2 ]

CAS No. :2040-88-2 MDL No. :MFCD09907875
Formula : C6H4BrClO Boiling Point : -
Linear Structure Formula :- InChI Key :LUECOFFMVWPWDR-UHFFFAOYSA-N
M.W : 207.45 Pubchem ID :16268
Synonyms :

Calculated chemistry of [ 2040-88-2 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 41.18
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) : -5.57 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.98
Log Po/w (XLOGP3) : 2.81
Log Po/w (WLOGP) : 2.81
Log Po/w (MLOGP) : 2.84
Log Po/w (SILICOS-IT) : 2.7
Consensus Log Po/w : 2.63

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.39
Solubility : 0.0845 mg/ml ; 0.000408 mol/l
Class : Soluble
Log S (Ali) : -2.89
Solubility : 0.266 mg/ml ; 0.00128 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.3
Solubility : 0.105 mg/ml ; 0.000506 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.44

Safety of [ 2040-88-2 ]

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 [ 2040-88-2 ]

* 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 [ 2040-88-2 ]
  • Downstream synthetic route of [ 2040-88-2 ]

[ 2040-88-2 ] Synthesis Path-Upstream   1~21

  • 1
  • [ 95-57-8 ]
  • [ 3964-56-5 ]
  • [ 2040-88-2 ]
  • [ 4526-56-1 ]
YieldReaction ConditionsOperation in experiment
75% With N-Bromosuccinimide; thiourea In acetonitrile at 20℃; for 2 h; General procedure: Reaction conditions: Thiourea (5.1 molpercent, 2 mg, 0.026 mmol) was added to an acetonitrile solution (10 mL) containing NBS (1.15 equiv, 104.4 mg, 0.587 mmol). Anisole (56.3 mg, 0.51 mmol) was added immediately to the resulting stirred solution and allowed to stir at room temperature for 10 min. The reaction was quenched by the addition of 10percent aqueous solution of Na2S2O3 (10 mL) and extracted with ethyl acetate (70 mL). The organic solution was then washed with additional 10percent Na2S2O3 (2 * 10 mL), followed by deionized water (3 * 15 mL) and brine (2 * 10 mL). The organic solution was then dried over anhydrous Na2SO4 and the solvent was evaporated in vacuo. The major product of each reaction was isolated by centrifugal thin-layer chromatography using a 2 mm thick silica gel 60GF254 coated plate (5percent CH2Cl2/hexanes). The products reported herein are known compounds and were characterised by GC-MS, IR, 1H and 13C NMR. Their spectroscopic data are in agreement with those reported in the literature.
Reference: [1] Tetrahedron, 2017, vol. 73, # 46, p. 6564 - 6572
[2] Dalton Transactions, 2013, vol. 42, # 33, p. 11926 - 11940
[3] Journal of Organic Chemistry, 1997, vol. 62, p. 4504 - 4506
[4] Journal of Organic Chemistry, 1997, vol. 62, p. 4504 - 4506
[5] Tetrahedron, 2007, vol. 63, # 23, p. 4959 - 4967
[6] Tetrahedron, 2007, vol. 63, # 23, p. 4959 - 4967
[7] Tetrahedron, 2010, vol. 66, # 34, p. 6928 - 6935
  • 2
  • [ 95-57-8 ]
  • [ 3964-56-5 ]
  • [ 2040-88-2 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1992, # 15, p. 1877 - 1878
[2] Journal of Chemical Research - Part S, 2003, # 9, p. 597 - 598
[3] Tetrahedron, 2007, vol. 63, # 23, p. 4959 - 4967
[4] Monatshefte fur Chemie, 2012, vol. 143, # 7, p. 1039 - 1044
  • 3
  • [ 108-95-2 ]
  • [ 3964-56-5 ]
  • [ 2040-88-2 ]
Reference: [1] Monatshefte fur Chemie, 2012, vol. 143, # 7, p. 1039 - 1044
  • 4
  • [ 95-56-7 ]
  • [ 695-96-5 ]
  • [ 2040-88-2 ]
Reference: [1] Tetrahedron, 2010, vol. 66, # 34, p. 6928 - 6935
  • 5
  • [ 95-57-8 ]
  • [ 3964-56-5 ]
  • [ 2040-88-2 ]
  • [ 4526-56-1 ]
YieldReaction ConditionsOperation in experiment
75% With N-Bromosuccinimide; thiourea In acetonitrile at 20℃; for 2 h; General procedure: Reaction conditions: Thiourea (5.1 molpercent, 2 mg, 0.026 mmol) was added to an acetonitrile solution (10 mL) containing NBS (1.15 equiv, 104.4 mg, 0.587 mmol). Anisole (56.3 mg, 0.51 mmol) was added immediately to the resulting stirred solution and allowed to stir at room temperature for 10 min. The reaction was quenched by the addition of 10percent aqueous solution of Na2S2O3 (10 mL) and extracted with ethyl acetate (70 mL). The organic solution was then washed with additional 10percent Na2S2O3 (2 * 10 mL), followed by deionized water (3 * 15 mL) and brine (2 * 10 mL). The organic solution was then dried over anhydrous Na2SO4 and the solvent was evaporated in vacuo. The major product of each reaction was isolated by centrifugal thin-layer chromatography using a 2 mm thick silica gel 60GF254 coated plate (5percent CH2Cl2/hexanes). The products reported herein are known compounds and were characterised by GC-MS, IR, 1H and 13C NMR. Their spectroscopic data are in agreement with those reported in the literature.
Reference: [1] Tetrahedron, 2017, vol. 73, # 46, p. 6564 - 6572
[2] Dalton Transactions, 2013, vol. 42, # 33, p. 11926 - 11940
[3] Journal of Organic Chemistry, 1997, vol. 62, p. 4504 - 4506
[4] Journal of Organic Chemistry, 1997, vol. 62, p. 4504 - 4506
[5] Tetrahedron, 2007, vol. 63, # 23, p. 4959 - 4967
[6] Tetrahedron, 2007, vol. 63, # 23, p. 4959 - 4967
[7] Tetrahedron, 2010, vol. 66, # 34, p. 6928 - 6935
  • 6
  • [ 95-57-8 ]
  • [ 2040-88-2 ]
Reference: [1] Angewandte Chemie - International Edition, 2008, vol. 47, # 27, p. 5067 - 5070
[2] Canadian Journal of Chemistry, 1965, vol. 43, p. 650 - 658
[3] Bioorganic and Medicinal Chemistry Letters, 2008, vol. 18, # 2, p. 682 - 687
[4] Chemical Communications, 2014, vol. 50, # 10, p. 1262 - 1264
[5] ACS Catalysis, 2018, vol. 8, # 5, p. 4033 - 4043
  • 7
  • [ 95-56-7 ]
  • [ 2040-88-2 ]
Reference: [1] ACS Catalysis, 2018, vol. 8, # 5, p. 4033 - 4043
[2] Chemical Communications, 2014, vol. 50, # 10, p. 1262 - 1264
[3] Chemical Communications, 2014, vol. 50, # 10, p. 1262 - 1264
  • 8
  • [ 4526-56-1 ]
  • [ 95-57-8 ]
  • [ 2040-88-2 ]
Reference: [1] European Journal of Organic Chemistry, 1999, # 11, p. 2845 - 2851
[2] European Journal of Organic Chemistry, 1999, # 11, p. 2845 - 2851
  • 9
  • [ 108-95-2 ]
  • [ 2040-88-2 ]
Reference: [1] Chemical Communications, 2014, vol. 50, # 10, p. 1262 - 1264
[2] ACS Catalysis, 2018, vol. 8, # 5, p. 4033 - 4043
[3] ACS Catalysis, 2018, vol. 8, # 5, p. 4033 - 4043
[4] ACS Catalysis, 2018, vol. 8, # 5, p. 4033 - 4043
  • 10
  • [ 95-57-8 ]
  • [ 3964-56-5 ]
  • [ 2040-88-2 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1992, # 15, p. 1877 - 1878
[2] Journal of Chemical Research - Part S, 2003, # 9, p. 597 - 598
[3] Tetrahedron, 2007, vol. 63, # 23, p. 4959 - 4967
[4] Monatshefte fur Chemie, 2012, vol. 143, # 7, p. 1039 - 1044
  • 11
  • [ 95-57-8 ]
  • [ 2040-88-2 ]
  • [ 4526-56-1 ]
Reference: [1] Bulletin of the Chemical Society of Japan, 1993, vol. 66, # 5, p. 1576 - 1579
  • 12
  • [ 95-56-7 ]
  • [ 695-96-5 ]
  • [ 2040-88-2 ]
Reference: [1] Tetrahedron, 2010, vol. 66, # 34, p. 6928 - 6935
  • 13
  • [ 1534364-16-3 ]
  • [ 2040-88-2 ]
Reference: [1] Chemical Communications, 2014, vol. 50, # 10, p. 1262 - 1264
  • 14
  • [ 104892-01-5 ]
  • [ 2040-88-2 ]
Reference: [1] Journal fuer Praktische Chemie (Leipzig), 1985, vol. 327, # 6, p. 998 - 1006
  • 15
  • [ 108-95-2 ]
  • [ 3964-56-5 ]
  • [ 2040-88-2 ]
Reference: [1] Monatshefte fur Chemie, 2012, vol. 143, # 7, p. 1039 - 1044
  • 16
  • [ 23951-01-1 ]
  • [ 2040-88-2 ]
Reference: [1] Chemical Communications, 2014, vol. 50, # 10, p. 1262 - 1264
  • 17
  • [ 7305-01-3 ]
  • [ 2040-88-2 ]
Reference: [1] Chemical Communications, 2014, vol. 50, # 10, p. 1262 - 1264
  • 18
  • [ 1360939-08-7 ]
  • [ 2040-88-2 ]
Reference: [1] Chemical Communications, 2014, vol. 50, # 10, p. 1262 - 1264
  • 19
  • [ 6969-90-0 ]
  • [ 2040-88-2 ]
Reference: [1] Chemical Communications, 2014, vol. 50, # 10, p. 1262 - 1264
  • 20
  • [ 7305-04-6 ]
  • [ 2040-88-2 ]
Reference: [1] Chemical Communications, 2014, vol. 50, # 10, p. 1262 - 1264
  • 21
  • [ 4526-56-1 ]
  • [ 2040-88-2 ]
Reference: [1] Journal of Organic Chemistry, 1977, vol. 42, # 5, p. 835 - 838
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