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[ CAS No. 104-95-0 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 104-95-0
Chemical Structure| 104-95-0
Chemical Structure| 104-95-0
Structure of 104-95-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 104-95-0 ]

CAS No. :104-95-0 MDL No. :MFCD00000102
Formula : C7H7BrS Boiling Point : -
Linear Structure Formula :- InChI Key :YEUYZNNBXLMFCW-UHFFFAOYSA-N
M.W : 203.10 Pubchem ID :66037
Synonyms :

Calculated chemistry of [ 104-95-0 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 1
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 45.86
TPSA : 25.3 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) : -5.32 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.36
Log Po/w (XLOGP3) : 3.12
Log Po/w (WLOGP) : 3.17
Log Po/w (MLOGP) : 3.64
Log Po/w (SILICOS-IT) : 3.08
Consensus Log Po/w : 3.07

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.49
Solubility : 0.0654 mg/ml ; 0.000322 mol/l
Class : Soluble
Log S (Ali) : -3.32
Solubility : 0.0972 mg/ml ; 0.000478 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.75
Solubility : 0.036 mg/ml ; 0.000177 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.64

Safety of [ 104-95-0 ]

Signal Word:Danger Class:9
Precautionary Statements:P261-P264-P271-P280-P302+P352-P304+P340+P312-P305+P351+P338+P310-P332+P313-P403+P233-P405-P501 UN#:3335
Hazard Statements:H315-H318-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 104-95-0 ]

* 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 [ 104-95-0 ]
  • Downstream synthetic route of [ 104-95-0 ]

[ 104-95-0 ] Synthesis Path-Upstream   1~19

  • 1
  • [ 201230-82-2 ]
  • [ 104-95-0 ]
  • [ 3446-89-7 ]
Reference: [1] Chemistry - An Asian Journal, 2012, vol. 7, # 10, p. 2213 - 2216
  • 2
  • [ 50-00-0 ]
  • [ 104-95-0 ]
  • [ 3446-89-7 ]
Reference: [1] Angewandte Chemie - International Edition, 2014, vol. 53, # 38, p. 10090 - 10094[2] Angew. Chem., 2015, vol. 126, # 38, p. 10254 - 10258,5
  • 3
  • [ 104-95-0 ]
  • [ 68-12-2 ]
  • [ 3446-89-7 ]
Reference: [1] Journal of Organic Chemistry, 1986, vol. 51, # 7, p. 1110 - 1114
  • 4
  • [ 104-95-0 ]
  • [ 333-27-7 ]
Reference: [1] Organic Letters, 2014, vol. 16, # 24, p. 6382 - 6385
  • 5
  • [ 100-68-5 ]
  • [ 104-95-0 ]
  • [ 19614-16-5 ]
  • [ 882-33-7 ]
Reference: [1] Green Chemistry, 2018, vol. 20, # 19, p. 4448 - 4452
[2] Green Chemistry, 2018, vol. 20, # 19, p. 4448 - 4452
  • 6
  • [ 100-68-5 ]
  • [ 104-95-0 ]
  • [ 19614-16-5 ]
Reference: [1] Chem. Zentralbl., 1928, vol. 99, # I, p. 491
[2] Bulletin de la Classe des Sciences, Academie Royale de Belgique, 1926, vol. <5>12, p. 940,941;[3] Bulletin des Societes Chimiques Belges, 1927, vol. 36, p. 556;[4] Chem. Zentralbl., 1927, vol. 98, # I, p. 1822
  • 7
  • [ 75-15-0 ]
  • [ 100-68-5 ]
  • [ 7726-95-6 ]
  • [ 104-95-0 ]
  • [ 19614-16-5 ]
Reference: [1] Bulletin des Societes Chimiques Belges, 1927, vol. 36, p. 556[2] Chem. Zentralbl., 1927, vol. 98, # I, p. 1821
  • 8
  • [ 104-95-0 ]
  • [ 35371-03-0 ]
Reference: [1] Tetrahedron, 2008, vol. 64, # 27, p. 6281 - 6288
[2] Tetrahedron Letters, 1995, vol. 36, # 26, p. 4525 - 4528
[3] Angewandte Chemie - International Edition, 2015, vol. 54, # 1, p. 263 - 266[4] Angew. Chem., 2015, vol. 127, # 01, p. 265 - 268,4
  • 9
  • [ 104-95-0 ]
  • [ 98546-51-1 ]
YieldReaction ConditionsOperation in experiment
10%
Stage #1: With n-butyllithium In tetrahydrofuran at -78 - 20℃; for 0.333333 h;
Stage #2: With Triisopropyl borate In tetrahydrofuran at -78 - 20℃; for 3 h;
Example 62; Preparation of 5-(4-fluoro-phenyl)-1-methyl-7-(4-methylsulfanyl-phenyl)-3-propyl-1H-pyrazolo[4,3-d]pyrimidine (E 62); Step 1: Preparation of 4-methylsulfanyl phenyl boronic acid To a cold (-78° C.) and stirring solution of 4-bromothioanisole (10) (3 grams, 14.8 mmol) in THF (15 mL) was added n-BuLi (10 mL) slowly under nitrogen atmosphere. The mixture was the allowed to reach the room temperature and stirring continued for 20 minutes. The mixture was then cooled to -78° C. A solution of triisopropyl borate (10 mL, 17.7 mmol) in THF (10 mL) was added to it slowly. The mixture was stirred for 1 hour at -78° C. and then 2 hours at room temperature. The mixture was acidified with cold 5percent HCl, diluted with water (25 mL) and extracted with ethyl acetate. The organic layers were collected, combined, washed with brine solution (20 mL) followed by water (20 mL), dried over anhydrous Na2SO4 and concentrated. The residue thus obtained was purified by column chromatography using EtOAc-Hexane to afford the required aryl boronoc acid (11) (170 mg,). Yield: 10percent; 1H NMR (200 MHz, CDCl3): δ 8.10 (d, J=7.9 Hz, 2H), 7.33 (d, J=7.9 Hz, 2H), 2.55 (s, 3H, SCH3), 1.56 (bs, D2O exchangeable, OH), 1.25 (s, exchangeable, OH). IR: vmax (KBr, cm-1): 3406, 1594.
Reference: [1] Journal of Organic Chemistry, 2001, vol. 66, # 6, p. 2104 - 2117
[2] Tetrahedron Letters, 2010, vol. 51, # 52, p. 6839 - 6842
[3] Patent: US2006/128729, 2006, A1, . Location in patent: Page/Page column 94
[4] Bioorganic and Medicinal Chemistry, 2007, vol. 15, # 1, p. 305 - 311
  • 10
  • [ 121-43-7 ]
  • [ 104-95-0 ]
  • [ 98546-51-1 ]
Reference: [1] Journal of Organometallic Chemistry, 2017, vol. 846, p. 305 - 311
  • 11
  • [ 5419-55-6 ]
  • [ 104-95-0 ]
  • [ 98546-51-1 ]
Reference: [1] Journal of the American Chemical Society, 2018, vol. 140, # 28, p. 8944 - 8949
  • 12
  • [ 13675-18-8 ]
  • [ 104-95-0 ]
  • [ 98546-51-1 ]
Reference: [1] Journal of the American Chemical Society, 2016, vol. 138, # 9, p. 2985 - 2988
  • 13
  • [ 76-09-5 ]
  • [ 104-95-0 ]
  • [ 51901-85-0 ]
  • [ 7440-66-6 ]
  • [ 190788-58-0 ]
Reference: [1] Chemical Communications, 2007, # 35, p. 3667 - 3669
  • 14
  • [ 61676-62-8 ]
  • [ 104-95-0 ]
  • [ 190788-58-0 ]
Reference: [1] Chemistry - A European Journal, 2014, vol. 20, # 1, p. 263 - 271
  • 15
  • [ 104-95-0 ]
  • [ 73183-34-3 ]
  • [ 190788-58-0 ]
Reference: [1] Israel Journal of Chemistry, 2010, vol. 50, # 5-6, p. 691 - 695
  • 16
  • [ 104-95-0 ]
  • [ 185990-03-8 ]
  • [ 190788-58-0 ]
Reference: [1] Chemical Science, 2015, vol. 6, # 5, p. 2943 - 2951
  • 17
  • [ 104-95-0 ]
  • [ 190788-58-0 ]
Reference: [1] Tetrahedron Letters, 2013, vol. 54, # 2, p. 166 - 169
  • 18
  • [ 104-95-0 ]
  • [ 568577-88-8 ]
Reference: [1] Organic Letters, 2016, vol. 18, # 11, p. 2758 - 2761
  • 19
  • [ 104-95-0 ]
  • [ 57260-71-6 ]
  • [ 470478-90-1 ]
Reference: [1] Organic Letters, 2016, vol. 18, # 11, p. 2758 - 2761
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