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[ CAS No. 38762-41-3 ] {[proInfo.proName]}

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Chemical Structure| 38762-41-3
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Product Details of [ 38762-41-3 ]

CAS No. :38762-41-3 MDL No. :MFCD00007660
Formula : C6H5BrClN Boiling Point : -
Linear Structure Formula :- InChI Key :INMZDDDQLHKGPF-UHFFFAOYSA-N
M.W : 206.47 Pubchem ID :610169
Synonyms :

Calculated chemistry of [ 38762-41-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 0.0
Num. H-bond donors : 1.0
Molar Refractivity : 43.56
TPSA : 26.02 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.45 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.92
Log Po/w (XLOGP3) : 2.97
Log Po/w (WLOGP) : 2.69
Log Po/w (MLOGP) : 2.84
Log Po/w (SILICOS-IT) : 2.46
Consensus Log Po/w : 2.58

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.48
Solubility : 0.0677 mg/ml ; 0.000328 mol/l
Class : Soluble
Log S (Ali) : -3.18
Solubility : 0.137 mg/ml ; 0.000661 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.51
Solubility : 0.0635 mg/ml ; 0.000308 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.49

Safety of [ 38762-41-3 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P501-P261-P270-P271-P264-P280-P337+P313-P305+P351+P338-P362+P364-P332+P313-P301+P312+P330-P302+P352+P312-P304+P340+P312 UN#:N/A
Hazard Statements:H302-H312-H332-H315-H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 38762-41-3 ]

* 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 [ 38762-41-3 ]
  • Downstream synthetic route of [ 38762-41-3 ]

[ 38762-41-3 ] Synthesis Path-Upstream   1~31

  • 1
  • [ 38762-41-3 ]
  • [ 107-18-6 ]
  • [ 16567-13-8 ]
Reference: [1] Chemistry - A European Journal, 2017, vol. 23, # 63, p. 15874 - 15878
  • 2
  • [ 106-40-1 ]
  • [ 66416-72-6 ]
  • [ 38762-41-3 ]
Reference: [1] RSC Advances, 2015, vol. 5, # 107, p. 88311 - 88315
  • 3
  • [ 7647-01-0 ]
  • [ 10468-46-9 ]
  • [ 697-88-1 ]
  • [ 38762-41-3 ]
  • [ 106-40-1 ]
  • [ 1215-42-5 ]
Reference: [1] Justus Liebigs Annalen der Chemie, 1921, vol. 424, p. 300[2] Justus Liebigs Annalen der Chemie, 1925, vol. 441, p. 303
  • 4
  • [ 38762-41-3 ]
  • [ 31928-47-9 ]
Reference: [1] Chemistry - A European Journal, 2014, vol. 20, # 31, p. 9725 - 9732
[2] Bioorganic and Medicinal Chemistry Letters, 2018, vol. 28, # 23-24, p. 3766 - 3773
  • 5
  • [ 95-51-2 ]
  • [ 59772-49-5 ]
  • [ 38762-41-3 ]
Reference: [1] Synthetic Communications, 2004, vol. 34, # 12, p. 2143 - 2152
[2] Tetrahedron Letters, 2012, vol. 53, # 2, p. 127 - 131
  • 6
  • [ 95-51-2 ]
  • [ 59772-49-5 ]
  • [ 874-18-0 ]
  • [ 38762-41-3 ]
Reference: [1] Russian Journal of Applied Chemistry, 2011, vol. 84, # 10, p. 1748 - 1759
  • 7
  • [ 38762-41-3 ]
  • [ 75-36-5 ]
  • [ 3460-23-9 ]
YieldReaction ConditionsOperation in experiment
92%
Stage #1: With triethylamine In dichloromethane at 20℃; for 0.0833333 h;
Stage #2: at 0 - 20℃; for 2 h;
Compound α (1 g, 4.8 mmol) was dissolved in 10 mL of anhydrous methylene chloride. To this mixture was added triethylamine (0.68 mL, 4.8 mmol) and the reaction was stirred at room temperature for 5 min. Acetyl chloride (0.5 mL, 7.2 mmol) was then added at 0 0C and the mixture stirred at room temperature for 2 hours. Water and dichloromethane were added and the layers separated. The organic layer was then dried over sodium sulfate and concentrated to give 1.11 g, 92percent yield of compound b. To a solution of b (500 mg, 2.01 mmol), cyclopropyl boronic acid (225 mg, 2.62 mmol), potassium phosphate (1.49 g, 7.04 mmol) and tricyclohexylphosphine (56 mg, 0.2 mmol) in toluene (10 mL) and water (0.4 mL) under nitrogen atmosphere was added palladium acetate (23 mg, 0.1 mmol). T he mixture was heated to 100 0C for 3h and then cooled to room temperature. Water was added and the mixture extracted with ethyl acetate, dried over sodium sulfate and concentrated to give 550mg of crude product c that was used in the next step without further purification. Compound c (500mg, 2.4 mmol) was dissolved in 4 mL of ethanol. Aqueous IN HCl (4 mL) was added and the mixture stirred at reflux for 8 hours. The solvent was removed in vacuo to afford 440mg of compound d which was used in the next step without further purification. Compound d (440mg, 2.6 mmol) was dissolved in 14 mL of dichloromethane. Sodium bicarbonate (7 mL, sat. solution) and thiophosgene (0.2 mL, 2.6 mmol) were added and the mixture stirred at room temperature for Ih. Then, the organic layer was separated, dried over sodium sulfate and concentrated to afford 877 mg, 99percent yield of compound e which was used in the next step without further purification Compound e (447mg, 2.1 mmol) was dissolved in 3 mL of dimethylformamide, aminoguanidine hydrochloride salt (355 mg, 3.2 mmol) and diisopropyl ethylamine (0.56 mL, 3.2 mmol) were added and the mixture stirred at 50 0C for 18 hours. The mixture was then concentrated and to the resulting residue was added 2M aqueous sodium hydroxide solution (10 mL). The mixture was stirred at 50 0C for 18 hours and then cooled to room temperature. The resulting mixture was then neutralized with aqueous IN HCl and the precipitate (product) collected to give compound/ (240 mg, 44percent yield) Compounds/(89mg, 0.33 mmol) and g (94mg, 0.33 mmol) were dissolved in DMF (1.5 mL) and potassium carbonate (51mg, 0.37 mmol) was added. The mixture was stirred at room temperature for 18 hours. Water was then added to the mixture and the precipitate formed collected and purified by prep. TLC (90percent dichloromethane/ 10percent methanol) to give 116 mg, 68percent yield of compound h. Dichloroacetic acid (0.04 mL, 0.46 mmol) was added to a mixture of compound h (116mg, 0.23 mmol), benzyltriethyl ammonium bromide (183mg, 0.68 mmol) and sodium nitrite (304mg, 4.6 mmol) in dibromomethane (5 mL). The mixture was stirred at room temperature for 18 hours in the dark. The reaction mixture was then concentrated and the resulting residue was purified by prep. TLC (95percent dichloromethane /5percent methanol) to afford 99.10 mg of the sulfonic acid and 17.90 mg of title compound i.
Reference: [1] Patent: WO2006/26356, 2006, A2, . Location in patent: Page/Page column 31-32
  • 8
  • [ 38762-41-3 ]
  • [ 108-24-7 ]
  • [ 3460-23-9 ]
Reference: [1] Advanced Synthesis and Catalysis, 2007, vol. 349, # 14-15, p. 2286 - 2300
[2] Organic and Biomolecular Chemistry, 2018, vol. 16, # 21, p. 3881 - 3884
  • 9
  • [ 38762-41-3 ]
  • [ 3460-23-9 ]
Reference: [1] Journal of the Chemical Society, 1916, vol. 109, p. 96
  • 10
  • [ 38762-41-3 ]
  • [ 615-66-7 ]
Reference: [1] Organic Letters, 2013, vol. 15, # 14, p. 3734 - 3737
  • 11
  • [ 95-51-2 ]
  • [ 38762-41-3 ]
YieldReaction ConditionsOperation in experiment
78% With acetic acid; potassium bromide In water at 30℃; for 1 h; A solution of 254 mg (2 mmol) of o-chloroaniline and 143 mg (1.2 mmol) of potassium bromide was added to a 50 ml three-necked flask, Into the AcOH: H2O = 9: 1 10ml solvent, transferred to the constant temperature magnetic stirring water bath, control the temperature of 30 stirring reactionOne hour, 1.8 g (1.8 mmol) of ZnAl-BrO3-LDHs was added slowly in portions 15 minutes before the reaction. After the reaction, use two The reaction mixture was extracted with methyl chloride and the organic phases were combined. Two syrups of silica gel (200-300 mesh) were added to the dichloromethane phase and Dichloromethane was distilled off under reduced pressure and separated by column chromatography (petroleum ether: ethyl acetate = 10: 1 as eluent) To pure product 321 mg. The material was a gray solid with a yield of 78percent
Reference: [1] Tetrahedron Letters, 2005, vol. 46, # 51, p. 8959 - 8963
[2] Russian Journal of Applied Chemistry, 2009, vol. 82, # 9, p. 1570 - 1576
[3] Chinese Chemical Letters, 2012, vol. 23, # 4, p. 387 - 390
[4] Monatshefte fur Chemie, 2013, vol. 144, # 2, p. 179 - 181
[5] Journal of the Iranian Chemical Society, 2012, vol. 9, # 3, p. 321 - 326
[6] Patent: CN107089919, 2017, A, . Location in patent: Paragraph 0040; 0041; 0042; 0043
[7] Tetrahedron Letters, 2007, vol. 48, # 7, p. 1255 - 1259
[8] RSC Advances, 2013, vol. 3, # 30, p. 12091 - 12095
[9] Tetrahedron Letters, 2008, vol. 49, # 1, p. 189 - 194
[10] Journal of Molecular Catalysis A: Chemical, 2012, vol. 358, p. 38 - 48
[11] Journal of Organometallic Chemistry, 2014, vol. 761, p. 169 - 178
  • 12
  • [ 95-51-2 ]
  • [ 59772-49-5 ]
  • [ 38762-41-3 ]
Reference: [1] Synthetic Communications, 2004, vol. 34, # 12, p. 2143 - 2152
[2] Tetrahedron Letters, 2012, vol. 53, # 2, p. 127 - 131
  • 13
  • [ 89465-97-4 ]
  • [ 38762-41-3 ]
Reference: [1] Synlett, 2010, # 20, p. 3019 - 3022
[2] , 1967, vol. 3, p. 1795 - 1799[3] Zhurnal Organicheskoi Khimii, 1967, vol. 3, # 10, p. 1839 - 1843
[4] ACS Medicinal Chemistry Letters, 2010, vol. 1, # 4, p. 175 - 179
  • 14
  • [ 3460-23-9 ]
  • [ 38762-41-3 ]
Reference: [1] European Journal of Organic Chemistry, 2018, vol. 2018, # 34, p. 4748 - 4753
[2] Chemische Berichte, 1900, vol. 33, p. 2399
[3] Journal of the American Chemical Society, 1928, vol. 50, p. 143
  • 15
  • [ 103-88-8 ]
  • [ 38762-41-3 ]
Reference: [1] European Journal of Organic Chemistry, 2018, vol. 2018, # 34, p. 4748 - 4753
  • 16
  • [ 103-84-4 ]
  • [ 38762-41-3 ]
Reference: [1] European Journal of Organic Chemistry, 2018, vol. 2018, # 34, p. 4748 - 4753
  • 17
  • [ 10468-46-9 ]
  • [ 38762-41-3 ]
Reference: [1] Justus Liebigs Annalen der Chemie, 1921, vol. 424, p. 300[2] Justus Liebigs Annalen der Chemie, 1925, vol. 441, p. 303
  • 18
  • [ 2101-88-4 ]
  • [ 38762-41-3 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 2: Physical Organic Chemistry (1972-1999), 1982, p. 701 - 706
  • 19
  • [ 95-51-2 ]
  • [ 59772-49-5 ]
  • [ 874-18-0 ]
  • [ 38762-41-3 ]
Reference: [1] Russian Journal of Applied Chemistry, 2011, vol. 84, # 10, p. 1748 - 1759
  • 20
  • [ 106-40-1 ]
  • [ 38762-41-3 ]
Reference: [1] Journal of the Chemical Society, 1907, vol. 91, p. 1553
[2] Justus Liebigs Annalen der Chemie, 1877, vol. 188, p. 28
  • 21
  • [ 106-40-1 ]
  • [ 66416-72-6 ]
  • [ 38762-41-3 ]
Reference: [1] RSC Advances, 2015, vol. 5, # 107, p. 88311 - 88315
  • 22
  • [ 586-78-7 ]
  • [ 38762-41-3 ]
  • [ 106-40-1 ]
Reference: [1] Justus Liebigs Annalen der Chemie, 1870, vol. 156, p. 330
[2] Justus Liebigs Annalen der Chemie, 1877, vol. 188, p. 28
  • 23
  • [ 586-78-7 ]
  • [ 38762-41-3 ]
Reference: [1] Justus Liebigs Annalen der Chemie, 1877, vol. 188, p. 28
  • 24
  • [ 108-86-1 ]
  • [ 38762-41-3 ]
Reference: [1] Justus Liebigs Annalen der Chemie, 1870, vol. 156, p. 330
  • 25
  • [ 825-41-2 ]
  • [ 38762-41-3 ]
Reference: [1] , 1967, vol. 3, p. 1795 - 1799[2] Zhurnal Organicheskoi Khimii, 1967, vol. 3, # 10, p. 1839 - 1843
  • 26
  • [ 588-07-8 ]
  • [ 38762-41-3 ]
Reference: [1] , 1967, vol. 3, p. 1795 - 1799[2] Zhurnal Organicheskoi Khimii, 1967, vol. 3, # 10, p. 1839 - 1843
  • 27
  • [ 112160-74-4 ]
  • [ 106-40-1 ]
  • [ 38762-41-3 ]
Reference: [1] Journal of the Chemical Society, 1901, vol. 79, p. 465
  • 28
  • [ 80862-31-3 ]
  • [ 38762-41-3 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 2: Physical Organic Chemistry (1972-1999), 1982, p. 701 - 706
  • 29
  • [ 7647-01-0 ]
  • [ 7782-50-5 ]
  • [ 106-40-1 ]
  • [ 38762-41-3 ]
Reference: [1] Journal of the Chemical Society, 1907, vol. 91, p. 1553
[2] Justus Liebigs Annalen der Chemie, 1877, vol. 188, p. 28
  • 30
  • [ 7647-01-0 ]
  • [ 10468-46-9 ]
  • [ 697-88-1 ]
  • [ 38762-41-3 ]
  • [ 106-40-1 ]
  • [ 1215-42-5 ]
Reference: [1] Justus Liebigs Annalen der Chemie, 1921, vol. 424, p. 300[2] Justus Liebigs Annalen der Chemie, 1925, vol. 441, p. 303
  • 31
  • [ 7647-01-0 ]
  • [ 106-44-5 ]
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  • [ 106-40-1 ]
  • [ 1215-42-5 ]
Reference: [1] Justus Liebigs Annalen der Chemie, 1920, vol. 420, p. 137
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