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[ CAS No. 701-34-8 ] {[proInfo.proName]}

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Chemical Structure| 701-34-8
Chemical Structure| 701-34-8
Structure of 701-34-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 701-34-8 ]

CAS No. :701-34-8 MDL No. :MFCD00051977
Formula : C6H6BrNO2S Boiling Point : -
Linear Structure Formula :- InChI Key :STYQHICBPYRHQK-UHFFFAOYSA-N
M.W : 236.09 Pubchem ID :69696
Synonyms :

Calculated chemistry of [ 701-34-8 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 45.14
TPSA : 68.54 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.77 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.83
Log Po/w (XLOGP3) : 1.36
Log Po/w (WLOGP) : 2.18
Log Po/w (MLOGP) : 1.07
Log Po/w (SILICOS-IT) : 0.66
Consensus Log Po/w : 1.22

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.5
Solubility : 0.75 mg/ml ; 0.00318 mol/l
Class : Soluble
Log S (Ali) : -2.4
Solubility : 0.936 mg/ml ; 0.00396 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.82
Solubility : 0.355 mg/ml ; 0.0015 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.89

Safety of [ 701-34-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 701-34-8 ]

* 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 [ 701-34-8 ]
  • Downstream synthetic route of [ 701-34-8 ]

[ 701-34-8 ] Synthesis Path-Upstream   1~27

  • 1
  • [ 701-34-8 ]
  • [ 138-41-0 ]
Reference: [1] Journal of the American Chemical Society, 1948, vol. 70, p. 4177
  • 2
  • [ 701-34-8 ]
  • [ 6292-59-7 ]
Reference: [1] Journal of the American Chemical Society, 2017, vol. 139, # 29, p. 9847 - 9850
  • 3
  • [ 98-58-8 ]
  • [ 701-34-8 ]
YieldReaction ConditionsOperation in experiment
100% With ammonia In methanol Preparation of 4-bromobenzenesulfonamide
4-Bromobenzenesulfonyl chloride (1.0 g, 3.9 mmol), methanol/ammonia solution (5 mL, excess), and methanol (5 mL) were mixed together in a 25 mL-single neck flask and stirred overnight under a nitrogen atmosphere.
In the morning, the reaction was concentrated under reduced vacuum to yield intermediate title compound (1.13 g, 100percent) as a white solid.
This material was used without further purification.
Ion spray M.S. 235.9 (M*).
100% With ammonia In methanol Preparation of 4-Bromobenzenesulfonamide
4-Bromobenzenesulfonyl chloride (1.0 g, 3.9 mmol), methanol/ammonia solution (5 mL, excess), and methanol (5 mL) were mixed together in a 25 mL-single neck flask and stirred overnight under a nitrogen atmosphere.
In the morning, the reaction was concentrated under reduced vacuum to yield intermediate title compound (1.13 g, 100percent) as a white solid.
This material was used without further purification.
Ion spray M.S. 235.9 (M*).
95% With ammonia In 1,4-dioxane at 0℃; Example 16; 239 240 241Part A:Ammonia gas was bubbled into a solution of compound 239 (1.00 g, 3.91 mmol) in 1 ,4-dioxane (20 ml_) at O0C (ice-bath) until thin layer chromatography indicated the consumption of starting material. The reaction mixture was filtered to remove the solids, rinsed the solids with dichloromethane. The filtrate was concentrated under vacuum to a white solid. This white solid was recrystallized from ethyl actetate to afford compound 240 as a white solid 0.88 g (95percent). 1H NMR (400 MHz, DMSO-d6) δ 7.77 (m, 2H)1 7.72 (m, 2H), 7.45 (bs, 2H).
85% With ammonium derivatives In methanol at 20℃; for 1 h; Concentrated ammonia solution (12 mL) was added dropwise over 15 minutes to a stirred solution of 4-bromobenzenesulfonyl chloride (6.0 g, 23.6 mmol) in MeOH (60 mL) at room temperature. The mixture was stirred for one hour then concentrated under reduced pressure to leave a solid which was taken up in cold water (50 mL). The solid was collected by filtration, washed with water (2 x 10 mL) and dried to give the title compound (5.0 g, 85percent) as a white solid.

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  • 4
  • [ 106-53-6 ]
  • [ 701-34-8 ]
Reference: [1] Organic and Biomolecular Chemistry, 2016, vol. 14, # 29, p. 6951 - 6954
[2] Organic Letters, 2018, vol. 20, # 9, p. 2599 - 2602
  • 5
  • [ 93281-65-3 ]
  • [ 701-34-8 ]
Reference: [1] Synthetic Communications, 2005, vol. 35, # 3, p. 417 - 425
[2] Tetrahedron Letters, 2003, vol. 44, # 24, p. 4523 - 4525
  • 6
  • [ 1984-27-6 ]
  • [ 701-34-8 ]
Reference: [1] Synlett, 2004, # 11, p. 1901 - 1904
  • 7
  • [ 90944-62-0 ]
  • [ 701-34-8 ]
Reference: [1] Synlett, 2004, # 11, p. 1901 - 1904
  • 8
  • [ 63-74-1 ]
  • [ 701-34-8 ]
Reference: [1] Organic Letters, 2017, vol. 19, # 10, p. 2518 - 2521
  • 9
  • [ 6647-76-3 ]
  • [ 71106-34-8 ]
  • [ 18052-27-2 ]
  • [ 701-34-8 ]
  • [ 83681-17-8 ]
Reference: [1] Journal of Organic Chemistry, 1982, vol. 47, # 25, p. 5042 - 5044
  • 10
  • [ 211675-73-9 ]
  • [ 104-53-0 ]
  • [ 701-34-8 ]
  • [ 213264-51-8 ]
Reference: [1] Tetrahedron, 2001, vol. 57, # 35, p. 7481 - 7486
  • 11
  • [ 108-86-1 ]
  • [ 701-34-8 ]
Reference: [1] Collection of Czechoslovak Chemical Communications, 1984, vol. 49, # 5, p. 1182 - 1192
[2] Journal of the American Chemical Society, 1940, vol. 62, p. 511,512
[3] Journal of the American Chemical Society, 1940, vol. 62, p. 511,512
  • 12
  • [ 7018-74-8 ]
  • [ 701-34-8 ]
Reference: [1] Chemische Berichte, 1991, vol. 124, # 9, p. 1997 - 2000
  • 13
  • [ 17151-49-4 ]
  • [ 701-34-8 ]
Reference: [1] Chemische Berichte, 1991, vol. 124, # 9, p. 1997 - 2000
  • 14
  • [ 35377-38-9 ]
  • [ 701-34-8 ]
  • [ 7787-58-8 ]
Reference: [1] Izvestiya Akademii Nauk SSSR, Seriya Khimicheskaya, 1945, p. 522 - 524[2] C.A., 1948, p. 5870
[3] , Gmelin Handbook: Bi: Org.Verb., 1.3.3.2.6.3, page 90 - 91,
  • 15
  • [ 6647-76-3 ]
  • [ 71-43-2 ]
  • [ 701-34-8 ]
  • [ 7454-54-8 ]
  • [ 20646-55-3 ]
Reference: [1] Indian Journal of Chemistry - Section B Organic Chemistry Including Medicinal Chemistry, 1991, vol. 30, # 1, p. 42 - 45
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  • 16
  • [ 3466-32-8 ]
  • [ 701-34-8 ]
Reference: [1] Tetrahedron Letters, 1994, vol. 35, # 39, p. 7201 - 7204
  • 17
  • [ 877-99-6 ]
  • [ 6647-76-3 ]
  • [ 119-26-6 ]
  • [ 120893-20-1 ]
  • [ 32454-14-1 ]
  • [ 701-34-8 ]
  • [ 123-11-5 ]
Reference: [1] Journal of Organic Chemistry USSR (English Translation), 1988, vol. 24, p. 195 - 198[2] Zhurnal Organicheskoi Khimii, 1988, vol. 24, # 1, p. 217 - 220
  • 18
  • [ 7664-93-9 ]
  • [ 701-34-8 ]
  • [ 123-38-6 ]
Reference: [1] Journal of the American Chemical Society, 1941, vol. 63, p. 1034
  • 19
  • [ 7664-93-9 ]
  • [ 500730-57-4 ]
  • [ 701-34-8 ]
  • [ 78-84-2 ]
Reference: [1] Journal of the American Chemical Society, 1941, vol. 63, p. 1034
  • 20
  • [ 500730-57-4 ]
  • [ 10035-10-6 ]
  • [ 701-34-8 ]
  • [ 78-84-2 ]
Reference: [1] Journal of the American Chemical Society, 1941, vol. 63, p. 1034
  • 21
  • [ 100981-43-9 ]
  • [ 701-34-8 ]
Reference: [1] Journal of Pharmaceutical Sciences, 1994, vol. 83, # 2, p. 252 - 254
  • 22
  • [ 701-34-8 ]
  • [ 1788-08-5 ]
Reference: [1] Organic and biomolecular chemistry, 2003, vol. 1, # 3, p. 498 - 506
[2] Patent: WO2014/82286, 2014, A1,
[3] MedChemComm, 2018, vol. 9, # 3, p. 534 - 544
  • 23
  • [ 701-34-8 ]
  • [ 1066-54-2 ]
  • [ 1788-08-5 ]
Reference: [1] Patent: WO2006/71184, 2006, A1, . Location in patent: Page/Page column 15
  • 24
  • [ 67-56-1 ]
  • [ 701-34-8 ]
  • [ 703-12-8 ]
Reference: [1] Organic Letters, 2017, vol. 19, # 21, p. 5790 - 5793
[2] RSC Advances, 2012, vol. 2, # 23, p. 8645 - 8652
  • 25
  • [ 701-34-8 ]
  • [ 374715-24-9 ]
  • [ 181695-72-7 ]
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  • 26
  • [ 701-34-8 ]
  • [ 491876-01-8 ]
  • [ 181695-72-7 ]
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  • 27
  • [ 701-34-8 ]
  • [ 613660-87-0 ]
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