Home Cart 0 Sign in  

[ CAS No. 38002-45-8 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
Chemical Structure| 38002-45-8
Chemical Structure| 38002-45-8
Structure of 38002-45-8 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 38002-45-8 ]

Related Doc. of [ 38002-45-8 ]

Alternatived Products of [ 38002-45-8 ]

Product Details of [ 38002-45-8 ]

CAS No. :38002-45-8 MDL No. :MFCD00134460
Formula : C6H11BrSi Boiling Point : -
Linear Structure Formula :- InChI Key :GAPRPFRDVCCCHR-UHFFFAOYSA-N
M.W : 191.14 Pubchem ID :642589
Synonyms :

Calculated chemistry of [ 38002-45-8 ]

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.67
Num. rotatable bonds : 0
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 44.86
TPSA : 0.0 Ų

Pharmacokinetics

GI absorption : Low
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) : -5.3 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.71
Log Po/w (XLOGP3) : 3.05
Log Po/w (WLOGP) : 2.34
Log Po/w (MLOGP) : 2.98
Log Po/w (SILICOS-IT) : 0.75
Consensus Log Po/w : 2.37

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.95
Solubility : 0.216 mg/ml ; 0.00113 mol/l
Class : Soluble
Log S (Ali) : -2.72
Solubility : 0.367 mg/ml ; 0.00192 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.49
Solubility : 0.621 mg/ml ; 0.00325 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 3.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 4.35

Safety of [ 38002-45-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P501-P210-P264-P280-P302+P352-P370+P378-P337+P313-P305+P351+P338-P362+P364-P332+P313-P403+P235 UN#:N/A
Hazard Statements:H227-H315-H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 38002-45-8 ]

* 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 [ 38002-45-8 ]
  • Downstream synthetic route of [ 38002-45-8 ]

[ 38002-45-8 ] Synthesis Path-Upstream   1~10

  • 1
  • [ 5272-36-6 ]
  • [ 38002-45-8 ]
YieldReaction ConditionsOperation in experiment
70% With bromine; triphenylphosphine In dichloromethane at 0℃; for 1 h; Inert atmosphere To a solution of triphenylphosphine (9.735 g, 37.11 mmol) in dry dichloromethane (46.0 mL) under N2, bromine (5.438 g, 34.03 mmol) was added at 0 °C. After 30 min, when the solution color changed from orange to white, compound 6 (3.960 g, 30.93 mmol) was slowly added. The mixture was stirred for 1 h, and then it was washed with water (3 × 30 mL) and a 10 percent aqueous solution of HCl (2 × 20 mL). The aqueous layer was extracted with ethyl acetate (3 × 20 mL), and then the combined organic layers was dried over Na2SO4 and concentrated in vacuum. The residue was purified by column chromatography, using hexane as eluent, to afford compound 7 in 70 percent yield (4.125 g, 21.6 mmol).
Reference: [1] Angewandte Chemie - International Edition, 2014, vol. 53, # 31, p. 8122 - 8126
[2] Chemistry - A European Journal, 2011, vol. 17, # 49, p. 13692 - 13696
[3] Tetrahedron, 1996, vol. 52, # 35, p. 11601 - 11624
[4] Bioorganic and Medicinal Chemistry Letters, 2009, vol. 19, # 21, p. 6127 - 6130
[5] Bulletin de la Societe Chimique de France, 1993, vol. 130, # 2, p. 154 - 159
[6] Journal of the American Chemical Society, 1981, vol. 103, # 7, p. 1831 - 1835
[7] Journal of the Brazilian Chemical Society, 2013, vol. 24, # 12, p. 1933 - 1941
[8] Organic Letters, 2002, vol. 4, # 4, p. 485 - 488
[9] Journal of Medicinal Chemistry, 1984, vol. 27, # 10, p. 1351 - 1354
[10] Tetrahedron, 1994, vol. 50, # 31, p. 9425 - 9438
[11] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1982, p. 307 - 314
[12] Tetrahedron Letters, 1973, p. 3964 - 3966
[13] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1974, p. 1981 - 1987
[14] Synthetic Communications, 1972, vol. 2, p. 267 - 272
[15] J. Gen. Chem. USSR (Engl. Transl.), 1972, vol. 42, p. 710 - 711[16] Zhurnal Obshchei Khimii, 1972, vol. 42, p. 715
[17] Journal of Organometallic Chemistry, 1998, vol. 564, # 1-2, p. 61 - 70
[18] Tetrahedron Letters, 1999, vol. 40, # 43, p. 7605 - 7609
[19] Organic Letters, 2004, vol. 6, # 13, p. 2137 - 2140
[20] Journal of Organic Chemistry, 2000, vol. 65, # 26, p. 9152 - 9156
[21] Journal of the Chemical Society, Perkin Transactions 2: Physical Organic Chemistry (1972-1999), 1987, p. 1077 - 1082
[22] European Journal of Organic Chemistry, 2009, # 21, p. 3605 - 3612
[23] ChemCatChem, 2013, vol. 5, # 10, p. 2939 - 2945
  • 2
  • [ 75-77-4 ]
  • [ 106-96-7 ]
  • [ 38002-45-8 ]
YieldReaction ConditionsOperation in experiment
70%
Stage #1: With lithium hexamethyldisilazane In tetrahydrofuran; toluene at -78℃; for 0.5 h; Inert atmosphere
Stage #2: for 0.5 h; Inert atmosphere
A solution of propargyl bromide (80percent in toluene, 6.69 mL, 60.0 mmol) in THF (75mL) was cooled to -78 °C under Ar. Lithium bis(trimethylsilyl)amide (10.37 g, 62.0mmol) was added under Ar, and the solution then stirred for 0.5 h. Chlorotrimethylsilane (10.15 mL, 80.0 mmol) was then added dropwise, and the solution stirred for 0.5 h, whereupon sat. NH4C1 (30 mL) was added, and the solution then warmed to RT. The solution was diluted with EtOAc, washed with brine, dried (MgSO4) and evaporated to give a crude oil. This was purified by Si02 chromatography (hexane as eluent), and then further purified by Kugelrohr distillation(70-90 °C, ambient pressure) to give compound 10 as a clear oil (8.09 g, 70percent): ‘H NIVIR (400 IVIHz; CDC13) 0.18 (s, 9H), 3.91 (s, 2H); ‘3C NIVIR (101 IVIHz; CDC13)-0.1, 14.9, 92.5, 100.2; JR (neat) v/cm’ 2960w, 2906w, 2180w, 1251m, 1204m, 1038m, 837s; MS(EJ): mlz = 174.9 [M-CH3].
Reference: [1] Synthetic Communications, 1984, vol. 14, # 9, p. 805 - 816
[2] Patent: WO2018/29473, 2018, A1, . Location in patent: Page/Page column 51; 52
[3] Macromolecules, 2012, vol. 45, # 17, p. 6807 - 6818
[4] Journal of the American Chemical Society, 2012, vol. 134, # 30, p. 12751 - 12757
[5] Synthesis, 1985, # 5, p. 500 - 503
[6] Synthetic Communications, 1990, vol. 20, # 21, p. 3375 - 3378
[7] Tetrahedron, 1992, vol. 48, # 21, p. 4369 - 4378
[8] Journal of Organic Chemistry, 1996, vol. 61, # 20, p. 6906 - 6921
[9] Tetrahedron Letters, 2009, vol. 50, # 50, p. 6944 - 6946
[10] Patent: US5059695, 1991, A,
  • 3
  • [ 36551-06-1 ]
  • [ 38002-45-8 ]
Reference: [1] European Journal of Organic Chemistry, 2005, # 3, p. 582 - 592
[2] Journal of the Chemical Society - Perkin Transactions 1, 1998, # 11, p. 1839 - 1858
[3] Journal of the Chemical Society, Perkin Transactions 2: Physical Organic Chemistry (1972-1999), 1987, p. 1077 - 1082
[4] Journal of the Brazilian Chemical Society, 2013, vol. 24, # 12, p. 1933 - 1941
  • 4
  • [ 129217-85-2 ]
  • [ 38002-45-8 ]
  • [ 38002-44-7 ]
Reference: [1] Organic Letters, 2009, vol. 11, # 23, p. 5458 - 5461
  • 5
  • [ 7726-95-6 ]
  • [ 129577-85-1 ]
  • [ 38002-45-8 ]
  • [ 38002-44-7 ]
Reference: [1] Journal of General Chemistry USSR (English Translation), 1991, vol. 61, p. 1295 - 1306[2] Zhurnal Obshchei Khimii, 1991, vol. 61, p. 1418 - 1429
  • 6
  • [ 71321-17-0 ]
  • [ 38002-45-8 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 2: Physical Organic Chemistry (1972-1999), 1987, p. 1077 - 1082
  • 7
  • [ 75-77-4 ]
  • [ 6089-04-9 ]
  • [ 38002-45-8 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 1997, vol. 7, # 24, p. 3189 - 3194
  • 8
  • [ 43019-55-2 ]
  • [ 38002-45-8 ]
Reference: [1] Justus Liebigs Annalen der Chemie, 1978, p. 658 - 674
  • 9
  • [ 2857-97-8 ]
  • [ 33129-11-2 ]
  • [ 38002-45-8 ]
Reference: [1] J. Gen. Chem. USSR (Engl. Transl.), 1991, vol. 61, # 6.2, p. 1295 - 1306[2] Zhurnal Obshchei Khimii, 1991, vol. 61, # 6, p. 1418 - 1429
  • 10
  • [ 75-77-4 ]
  • [ 107-19-7 ]
  • [ 38002-45-8 ]
Reference: [1] Journal of Organic Chemistry, 1996, vol. 61, # 20, p. 6906 - 6921
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 38002-45-8 ]

Organosilicon

Chemical Structure| 13224-84-5

[ 13224-84-5 ]

5-(Trimethylsilyl)pent-4-yn-1-ol

Similarity: 0.50