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[ CAS No. 754-05-2 ] {[proInfo.proName]}

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There will be a HazMat fee per item when shipping a dangerous goods. The HazMat fee will be charged to your UPS/DHL/FedEx collect account or added to the invoice unless the package is shipped via Ground service. Ship by air in Excepted Quantity (each bottle), which is up to 1g/1mL for class 6.1 packing group I or II, and up to 25g/25ml for all other HazMat items.

Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
Limited Quantity USD 15-60
Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
Accessible (Haz class 3, 4, 5 or 8), International USD 200+
Chemical Structure| 754-05-2
Chemical Structure| 754-05-2
Structure of 754-05-2 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 754-05-2 ]

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Product Details of [ 754-05-2 ]

CAS No. :754-05-2 MDL No. :MFCD00008606
Formula : C5H12Si Boiling Point : -
Linear Structure Formula :((CH3)3Si)CHCH2 InChI Key :GCSJLQSCSDMKTP-UHFFFAOYSA-N
M.W : 100.23 Pubchem ID :79102
Synonyms :

Calculated chemistry of [ 754-05-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 6
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.6
Num. rotatable bonds : 1
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 33.54
TPSA : 0.0 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.87 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.33
Log Po/w (XLOGP3) : 2.87
Log Po/w (WLOGP) : 2.05
Log Po/w (MLOGP) : 2.08
Log Po/w (SILICOS-IT) : -0.01
Consensus Log Po/w : 1.86

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.2
Solubility : 0.627 mg/ml ; 0.00626 mol/l
Class : Soluble
Log S (Ali) : -2.53
Solubility : 0.296 mg/ml ; 0.00296 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.51
Solubility : 3.08 mg/ml ; 0.0307 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.02

Safety of [ 754-05-2 ]

Signal Word:Danger Class:3
Precautionary Statements:P210-P280-P301+P312+P330-P305+P351+P338-P370+P378-P403+P235 UN#:1993
Hazard Statements:H225-H302-H315-H319-H335-H351 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 754-05-2 ]

* 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 [ 754-05-2 ]
  • Downstream synthetic route of [ 754-05-2 ]

[ 754-05-2 ] Synthesis Path-Upstream   1~10

  • 1
  • [ 20047-41-0 ]
  • [ 754-05-2 ]
  • [ 5445-17-0 ]
Reference: [1] Russian Journal of Organic Chemistry, 1996, vol. 32, # 7, p. 943 - 945
  • 2
  • [ 1514-50-7 ]
  • [ 754-05-2 ]
  • [ 2351-50-0 ]
  • [ 94397-82-7 ]
  • [ 94397-79-2 ]
Reference: [1] Journal of Organometallic Chemistry, 1984, vol. 270, # 3, p. 277 - 282
  • 3
  • [ 624-38-4 ]
  • [ 754-05-2 ]
  • [ 16029-98-4 ]
  • [ 107-46-0 ]
  • [ 2351-50-0 ]
  • [ 106-99-0 ]
Reference: [1] Bulletin of the Academy of Sciences of the USSR, Division of Chemical Science (English Translation), 1984, vol. 33, # 10, p. 2139 - 2140[2] Izvestiya Akademii Nauk SSSR, Seriya Khimicheskaya, 1984, # 10, p. 2342 - 2343
  • 4
  • [ 1514-50-7 ]
  • [ 754-05-2 ]
  • [ 2351-50-0 ]
Reference: [1] Journal of Organometallic Chemistry, 1984, vol. 270, # 3, p. 277 - 282
  • 5
  • [ 106-53-6 ]
  • [ 754-05-2 ]
  • [ 16116-78-2 ]
Reference: [1] Chemical Communications, 2014, vol. 50, # 79, p. 11757 - 11759
  • 6
  • [ 5272-18-4 ]
  • [ 754-05-2 ]
  • [ 18178-59-1 ]
  • [ 14920-92-4 ]
Reference: [1] Tetrahedron Letters, 2008, vol. 49, # 8, p. 1310 - 1313
  • 7
  • [ 7154-66-7 ]
  • [ 754-05-2 ]
  • [ 125114-77-4 ]
Reference: [1] Tetrahedron Letters, 2011, vol. 52, # 32, p. 4182 - 4185
  • 8
  • [ 4408-64-4 ]
  • [ 10294-33-4 ]
  • [ 754-05-2 ]
  • [ 1104636-73-8 ]
YieldReaction ConditionsOperation in experiment
48%
Stage #1: at 20℃; for 13 h;
Stage #2: at 23℃; for 0.0833333 h;
Vinyl-MIDA-Boronate (306); To a dry 6 mL vial fitted with a septum cap, equipped with a stir bar, and placed under Ar atmosphere was added BBr3 in CH2Cl2 (1.3 mL, 1.0 M, 1.3 mmol). To the stirred solution was added vinyltrimethylsilane (140 μL, 0.983 mmol). The solution was stirred at room temperature for 13 h. Separately, a dry 25 mL round bottom flask equipped with a stir bar, fitted with a rubber septum, and placed under Ar atm. was charged with sodium N-methyliminodiacetate (478 mg, 2.50 mmol) and DMSO (4 mL). To this stirred suspension was added dropwise by syringe the crude vinylboron dibromide solution. The mixture was stirred for 5 min. The mixture was concentrated in vacuo. The residue was adsorbed onto Florisil gel from an acetone suspension. The resulting powder was dry-loaded onto a silica gel column slurry packed in Et2O. The column was flushed with Et2O (app. 200 mL), then was eluted with Et2O:MeCN (3:1) to afford 306 as a colorless solid, 88 mg (48percent).
Reference: [1] Patent: US2009/30238, 2009, A1, . Location in patent: Page/Page column 23
  • 9
  • [ 71160-37-7 ]
  • [ 754-05-2 ]
  • [ 1104636-73-8 ]
Reference: [1] Tetrahedron, 2009, vol. 65, # 16, p. 3130 - 3138
  • 10
  • [ 4408-64-4 ]
  • [ 754-05-2 ]
  • [ 1104636-73-8 ]
Reference: [1] Tetrahedron, 2009, vol. 65, # 16, p. 3130 - 3138
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