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[ CAS No. 29681-57-0 ] {[proInfo.proName]}

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Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
Limited Quantity USD 15-60
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Inaccessible (Haz class 6.1), International USD 150+
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Chemical Structure| 29681-57-0
Chemical Structure| 29681-57-0
Structure of 29681-57-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 29681-57-0 ]

CAS No. :29681-57-0 MDL No. :MFCD00010754
Formula : C6H16Si Boiling Point : -
Linear Structure Formula :- InChI Key :ILMRJRBKQSSXGY-UHFFFAOYSA-N
M.W : 116.28 Pubchem ID :9898815
Synonyms :

Calculated chemistry of [ 29681-57-0 ]

Physicochemical Properties

Num. heavy atoms : 7
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 39.16
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) : -4.78 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.52
Log Po/w (XLOGP3) : 3.14
Log Po/w (WLOGP) : 2.27
Log Po/w (MLOGP) : 2.6
Log Po/w (SILICOS-IT) : 0.18
Consensus Log Po/w : 2.14

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.47
Solubility : 0.391 mg/ml ; 0.00336 mol/l
Class : Soluble
Log S (Ali) : -2.81
Solubility : 0.18 mg/ml ; 0.00155 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.91
Solubility : 1.42 mg/ml ; 0.0122 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.55

Safety of [ 29681-57-0 ]

Signal Word:Danger Class:3
Precautionary Statements:P210-P261-P305+P351+P338 UN#:1993
Hazard Statements:H225-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 29681-57-0 ]

* 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 [ 29681-57-0 ]
  • Downstream synthetic route of [ 29681-57-0 ]

[ 29681-57-0 ] Synthesis Path-Upstream   1~6

  • 1
  • [ 29681-57-0 ]
  • [ 18162-48-6 ]
Reference: [1] Tetrahedron Letters, 2009, vol. 50, # 36, p. 5080 - 5082
[2] Chemistry Letters, 1993, # 11, p. 1945 - 1948
[3] Journal of Organometallic Chemistry, 2003, vol. 686, # 1-2, p. 3 - 15
  • 2
  • [ 29681-57-0 ]
  • [ 563-47-3 ]
  • [ 18162-48-6 ]
Reference: [1] Patent: US5342984, 1994, A,
  • 3
  • [ 29681-57-0 ]
  • [ 7681-65-4 ]
  • [ 7447-39-4 ]
  • [ 18162-48-6 ]
Reference: [1] Patent: US5258535, 1993, A,
  • 4
  • [ 91-16-7 ]
  • [ 29681-57-0 ]
  • [ 75-78-5 ]
  • [ 1066-35-9 ]
  • [ 18162-48-6 ]
Reference: [1] Patent: US5440063, 1995, A,
  • 5
  • [ 1493-13-6 ]
  • [ 29681-57-0 ]
  • [ 69739-34-0 ]
Reference: [1] Tetrahedron Letters, 1985, vol. 26, # 49, p. 6113 - 6114
  • 6
  • [ 29681-57-0 ]
  • [ 627-18-9 ]
  • [ 89031-84-5 ]
YieldReaction ConditionsOperation in experiment
92% With 1H-imidazole In dichloromethane at 20℃; for 0.166667 h; Cooling with ice 3-Bromopropanol (4.14 g, 30 mmol),Was added to DCM (50 mL), imidazole (2.5 g, 30 mmol) was added, stirred under ice for 10 min, TBDMS (4.5 g, 30 mmol) was added and the reaction was continued at room temperature. The next day, DCM (50 mL) (30 mL X3), dried over anhydrous magnesium sulfate and concentrated to give 7 g of a colorless oil in 92percent yield
Reference: [1] Patent: CN107098886, 2017, A, . Location in patent: Paragraph 0501; 0502
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