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[ CAS No. 204580-28-9 ] {[proInfo.proName]}

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Chemical Structure| 204580-28-9
Chemical Structure| 204580-28-9
Structure of 204580-28-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 204580-28-9 ]

CAS No. :204580-28-9 MDL No. :MFCD20662141
Formula : C9H23NOSi Boiling Point : -
Linear Structure Formula :- InChI Key :GWQLMSTUGJQEAW-UHFFFAOYSA-N
M.W : 189.37 Pubchem ID :16203640
Synonyms :

Calculated chemistry of [ 204580-28-9 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 5
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 57.13
TPSA : 21.26 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) : -5.73 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.08
Log Po/w (XLOGP3) : 2.43
Log Po/w (WLOGP) : 2.23
Log Po/w (MLOGP) : 1.61
Log Po/w (SILICOS-IT) : 0.31
Consensus Log Po/w : 1.93

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.21
Solubility : 1.15 mg/ml ; 0.0061 mol/l
Class : Soluble
Log S (Ali) : -2.52
Solubility : 0.573 mg/ml ; 0.00303 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.96
Solubility : 0.208 mg/ml ; 0.0011 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.81

Safety of [ 204580-28-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 204580-28-9 ]

* 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 [ 204580-28-9 ]
  • Downstream synthetic route of [ 204580-28-9 ]

[ 204580-28-9 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 109-83-1 ]
  • [ 18162-48-6 ]
  • [ 204580-28-9 ]
YieldReaction ConditionsOperation in experiment
71.39% With N-ethyl-N,N-diisopropylamine In dichloromethane at 20℃; for 16 h; To a stirred solution of 2-methylamino-ethanol (18-a) (10 g, 133.13 mmol) in dichloromethane (200 mL) were added diisopropylethylamine (30.8 ml, 186.39 mmol) and tert-butyl-chloro-dimethyl-silane (20.06 g, 133.13 mmol) at room temperature. The mixture was stirred for 16 h. After completion of the reaction, water was added and the mixture was extracted with dichloromethane. The separated organic part was washed with water and was dried over sodium sulfate and concentrated under reduced pressure to get [2-(tert-butyl-dimethylsilanyloxy)-ethyl]-methyl-amine (8-a) (18 g, 71.39percent) as a yellow liquid.
56% With N-ethyl-N,N-diisopropylamine In dichloromethane at 20℃; Inert atmosphere Preparation of 2-((te -butyIdimethylsilyl)oxy)-N-methyIethanamine a. 2-((tert-butyldimethylsilyl)oxy)~N-methytethanamine 2-(methylamino)ethanol (1.0 g, 13.3 mmol) was stirred in DCM (25.0 ml) under atmosphere of nitrogen. DIEA (3.23 ml, 18.6 mmol) followed by tert-butylchlorodimethylsilane (2.0 g, 13.3 mmol) was added and the reaction mixture was stirred at room temperature over night. The reaction mixture was poured into ether/water. The aqueous layer was extracted with ether three times. The combined organic layer was dried over MgS0 and evaporated and remaining material was dried under high vacuum to afford title compound (1.4 g, yield: 56percent), 1H-NMR (400 MHz, CDCla) δ 0.08 (s, 6 H) 0.91 (s, 9 H) 1.93 (br. s., 1 H) 2.48 (s, 3 H) 2.71 (t, 2 H) 3.75 (t, 2 H).
Reference: [1] Organic and Biomolecular Chemistry, 2009, vol. 7, # 4, p. 655 - 659
[2] Patent: US2014/194431, 2014, A1, . Location in patent: Paragraph 0160-0161
[3] Organic Letters, 2016, vol. 18, # 15, p. 3878 - 3881
[4] Patent: WO2015/57938, 2015, A1, . Location in patent: Page/Page column 119-120
[5] Chemical and Pharmaceutical Bulletin, 2007, vol. 55, # 2, p. 328 - 333
[6] Patent: WO2013/79505, 2013, A1, . Location in patent: Page/Page column 62
[7] Patent: WO2006/125972, 2006, A1, . Location in patent: Page/Page column 51
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