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[ CAS No. 10416-59-8 ] {[proInfo.proName]}

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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+
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Chemical Structure| 10416-59-8
Chemical Structure| 10416-59-8
Structure of 10416-59-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 10416-59-8 ]

CAS No. :10416-59-8 MDL No. :MFCD00008270
Formula : C8H21NOSi2 Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 203.43 Pubchem ID :-
Synonyms :

Calculated chemistry of [ 10416-59-8 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.88
Num. rotatable bonds : 3
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 61.08
TPSA : 21.59 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) : -5.24 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.33
Log Po/w (XLOGP3) : 3.24
Log Po/w (WLOGP) : 3.09
Log Po/w (MLOGP) : 1.96
Log Po/w (SILICOS-IT) : -0.53
Consensus Log Po/w : 2.22

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.94
Solubility : 0.231 mg/ml ; 0.00114 mol/l
Class : Soluble
Log S (Ali) : -3.37
Solubility : 0.0874 mg/ml ; 0.00043 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.64
Solubility : 0.468 mg/ml ; 0.0023 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 3.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 4.64

Safety of [ 10416-59-8 ]

Signal Word:Danger Class:8,3
Precautionary Statements:P210-P233-P240-P241-P242-P243-P264-P270-P280-P301+P312+P330-P301+P330+P331-P303+P361+P353-P304+P340+P310-P305+P351+P338+P310-P363-P370+P378-P403+P235-P405-P501 UN#:2920
Hazard Statements:H226-H302-H314 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 10416-59-8 ]

* 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 [ 10416-59-8 ]
  • Downstream synthetic route of [ 10416-59-8 ]

[ 10416-59-8 ] Synthesis Path-Upstream   1~10

  • 1
  • [ 10416-59-8 ]
  • [ 66-22-8 ]
  • [ 10457-14-4 ]
Reference: [1] Chemical and Pharmaceutical Bulletin, 1995, vol. 43, # 1, p. 142 - 143
[2] Nucleosides and Nucleotides, 1997, vol. 16, # 1-2, p. 193 - 213
[3] Croatica Chemica Acta, 1996, vol. 69, # 4, p. 1617 - 1631
[4] Tetrahedron Asymmetry, 1997, vol. 8, # 17, p. 2959 - 2965
[5] Tetrahedron, 2003, vol. 59, # 46, p. 9059 - 9073
[6] Organic Letters, 2005, vol. 7, # 16, p. 3429 - 3432
[7] Journal of Organic Chemistry, 2009, vol. 74, # 6, p. 2616 - 2619
[8] Tetrahedron, 2010, vol. 66, # 25, p. 4587 - 4600
[9] Bioorganic and Medicinal Chemistry Letters, 2010, vol. 20, # 9, p. 2806 - 2808
[10] European Journal of Organic Chemistry, 2010, # 20, p. 3847 - 3857
[11] Tetrahedron, 2011, vol. 67, # 10, p. 1792 - 1798
[12] Letters in Organic Chemistry, 2010, vol. 7, # 3, p. 196 - 199
[13] Patent: US2013/78217, 2013, A1, . Location in patent: Paragraph 0217
[14] European Journal of Organic Chemistry, 2014, vol. 2014, # 21, p. 4592 - 4599
[15] Patent: CN104672288, 2017, B, . Location in patent: Paragraph 0125; 0126; 0128; 0129
  • 2
  • [ 10416-59-8 ]
  • [ 66-22-8 ]
  • [ 10457-14-4 ]
Reference: [1] Tetrahedron, 1994, vol. 50, # 1, p. 117 - 138
[2] Tetrahedron Letters, 1994, vol. 35, # 46, p. 8687 - 8690
[3] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1994, # 21, p. 3141 - 3148
[4] Tetrahedron Letters, 1995, vol. 36, # 25, p. 4455 - 4458
  • 3
  • [ 18156-74-6 ]
  • [ 13435-12-6 ]
  • [ 10416-59-8 ]
Reference: [1] Patent: US6335456, 2002, B1, . Location in patent: Example 3
[2] Patent: US6335456, 2002, B1, . Location in patent: Example 1
[3] Patent: US6335456, 2002, B1, . Location in patent: Example 4
[4] Patent: US6335456, 2002, B1, . Location in patent: Example 5
[5] Patent: US6335456, 2002, B1, . Location in patent: Example 2
  • 4
  • [ 60-35-5 ]
  • [ 18156-74-6 ]
  • [ 10416-59-8 ]
Reference: [1] Patent: US6335456, 2002, B1, . Location in patent: Example 6
[2] Patent: US6335456, 2002, B1, . Location in patent: Example 7
[3] Patent: US6335456, 2002, B1, . Location in patent: Example 9B
[4] Patent: US6335456, 2002, B1, . Location in patent: Example 8
  • 5
  • [ 60-35-5 ]
  • [ 75-77-4 ]
  • [ 10416-59-8 ]
Reference: [1] Journal of the American Chemical Society, 1966, vol. 88, p. 3390 - 3395
[2] Tetrahedron Letters, 1986, vol. 27, # 3, p. 347 - 348
  • 6
  • [ 16767-75-2 ]
  • [ 4551-15-9 ]
  • [ 10416-59-8 ]
  • [ 107-46-0 ]
  • [ 882-33-7 ]
Reference: [1] J. Gen. Chem. USSR (Engl. Transl.), 1983, vol. 53, # 5, p. 891 - 894[2] Zhurnal Obshchei Khimii, 1983, vol. 53, # 5, p. 1009 - 1013
  • 7
  • [ 18306-95-1 ]
  • [ 16767-75-2 ]
  • [ 2901-90-8 ]
  • [ 10416-59-8 ]
  • [ 6926-73-4 ]
  • [ 107-46-0 ]
Reference: [1] J. Gen. Chem. USSR (Engl. Transl.), 1983, vol. 53, # 5, p. 891 - 894[2] Zhurnal Obshchei Khimii, 1983, vol. 53, # 5, p. 1009 - 1013
  • 8
  • [ 18306-95-1 ]
  • [ 16767-75-2 ]
  • [ 2901-90-8 ]
  • [ 10416-59-8 ]
  • [ 107-46-0 ]
  • [ 4147-89-1 ]
Reference: [1] J. Gen. Chem. USSR (Engl. Transl.), 1983, vol. 53, # 5, p. 891 - 894[2] Zhurnal Obshchei Khimii, 1983, vol. 53, # 5, p. 1009 - 1013
  • 9
  • [ 10416-59-8 ]
  • [ 10497-05-9 ]
Reference: [1] J. Gen. Chem. USSR (Engl. Transl.), 1991, vol. 61, # 5.1, p. 960 - 964[2] Zhurnal Obshchei Khimii, 1991, vol. 61, # 5, p. 1058 - 1063
  • 10
  • [ 75-77-4 ]
  • [ 10416-59-8 ]
  • [ 3382-63-6 ]
  • [ 189028-95-3 ]
  • [ 272778-12-8 ]
YieldReaction ConditionsOperation in experiment
60%
Stage #1: With N-ethyl-N,N-diisopropylamine In dichloromethane at -10 - -5℃; for 1 h;
Stage #2: With titanium tetrachloride In dichloromethane at -30℃; for 20 h;
Comparative example: Condensation reaction of the compounds of formula (V) and (VI) of document WO 00/34240 Al.; DIPEA (2.56 ml, 14.7 mmol) and TMSCI (1.17 ml, 9.24 mmol) were added dropwise to a solution of V (1 g, 2.8 mmol) and VI (1.2 g, 5.29 mmol) in anhydrous CH2C12 (16 ml) at -10°C, maintaining the temperature below -5°C. Once the protection was completed(l hour), the temperature was reduced to -30°C, TiCl4 (0.34 ml, 3.08 mmol) was added dropwise and stirring was maintained at -30°C for 20 hours. (Starting product was observed after 4 hours by thin layer chromatography) . The 1H-NMR of the obtained crude reaction product shows a 2.6:1 mixture of stereoisomers .Glacial acetic acid (0.8 ml) was added after this time elapsed. The obtained mixture was stirred for 30 minutes, allowing the temperature to increase, was poured onto tartaric acid 7percent (14 ml) at 0°C and stirred for 1 hour, allowing the temperature to increase. 20percent NaHS03 (5 ml) was then added and it was stirred for another hour. The organic phase was separated, washed with H20 (15 ml), dried with MgS04, filtered and concentrated to an approximate volume of 10 ml. The obtained solution was treated with bistrimethylsilyl acetamide (0.82 ml, 3.36 mmol) under reflux for 30 minutes and evaporated to dryness .The main stereoisomer was purified by crystallization inAcOEt:heptane (6:4), yielding VII (1.21 g, 60percent) .
Reference: [1] Patent: WO2012/4382, 2012, A1, . Location in patent: Page/Page column 25
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