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[ CAS No. 871014-19-6 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 871014-19-6
Chemical Structure| 871014-19-6
Structure of 871014-19-6 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 871014-19-6 ]

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Product Details of [ 871014-19-6 ]

CAS No. :871014-19-6 MDL No. :MFCD09040641
Formula : C9H18N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :OPDOEOOBYOABCJ-UHFFFAOYSA-N
M.W : 186.25 Pubchem ID :16228707
Synonyms :
Chemical Name :tert-Butyl (trans-3-aminocyclobutyl)carbamate

Calculated chemistry of [ 871014-19-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.89
Num. rotatable bonds : 4
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 50.48
TPSA : 64.35 ?2

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) : -7.0 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.23
Log Po/w (XLOGP3) : 0.61
Log Po/w (WLOGP) : 1.0
Log Po/w (MLOGP) : 0.56
Log Po/w (SILICOS-IT) : 0.06
Consensus Log Po/w : 0.89

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.12
Solubility : 14.3 mg/ml ; 0.0767 mol/l
Class : Very soluble
Log S (Ali) : -1.54
Solubility : 5.43 mg/ml ; 0.0291 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.12
Solubility : 14.1 mg/ml ; 0.0755 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.92

Safety of [ 871014-19-6 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 871014-19-6 ]

* 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.

  • Downstream synthetic route of [ 871014-19-6 ]

[ 871014-19-6 ] Synthesis Path-Downstream   1~10

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  • [ 124-63-0 ]
  • [ 1443749-32-3 ]
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  • [ 1452560-27-8 ]
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  • [ 615-20-3 ]
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  • [ 1452560-21-2 ]
YieldReaction ConditionsOperation in experiment
81% With dmap; N-ethyl-N,N-diisopropylamine; In dimethyl sulfoxide; at 110℃; for 2h; Tert-butyl(trans-3-aminocyclobutyl)carbamate (1.48 g, 7.95 mmol), 2-chlorobenzothiazole (1.6 ml, 12.93 mmol), 4-dimethylaminopyridine (0.051 g, 0.417 mmol), and diisopropylethylamine (3.0 ml, 17.25 mmol) were suspended in dry dimethylsulfoxide (5 mL) under nitrogen. The mixture was heated at 110 C. for 2 hours then cooled to room temperature. Then, the mixture was partitioned between 30% saturated ammonium chloride (300 mL) and ethyl acetate (300 mL). The organic was dried with magnesium sulfate and evaporated to dryness under reduced pressure. The crude product was triturated with 1:1 dichloromethane:hexane (50 mL total) at 40 C. The mixture was filtered through a sintered glass frit and the solids washed with additional 1:1 dichloromethane:hexane (10 mL) before drying under high vacuum to give tert-butyl(trans-3-(benzo[d]thiazol-2-ylamino)cyclobutyl) carbamate (2.063 g, 6.46 mmol, 81% yield) as an off white solid
  • 7
  • [ 5470-18-8 ]
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  • [ 1452560-26-7 ]
YieldReaction ConditionsOperation in experiment
63.5% With potassium carbonate; In dimethyl sulfoxide; at 110℃; for 2h; Tert-butyl(trans-3-aminocyclobutyl)carbamate (1.38 g, 7.41 mmol), 2-chloro-3-nitropyridine (1.25 g, 7.88 mmol) and potassium carbonate (0.655 ml, 10.85 mmol) were combined in dry dimethylsulfoxide (20 mL) and heated at 110 C. After 2 hours the reaction was cooled and partitioned between ethyl acetate (300 mL) and water (300 mL). The organic was dried with magnesium sulfate and evaporated to dryness under reduced pressure. Purification using silica chromatography (dichloromethane to ethyl acetate gradient) gave the desired tert-butyl(trans-3-((3-nitropyridin-2-yl)amino)cyclobutyl)carbamate (1.45 g, 4.70 mmol, 63.5% yield).
  • 8
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  • [ 1201362-85-7 ]
  • [ 1452560-76-7 ]
YieldReaction ConditionsOperation in experiment
31.4% With tris-(dibenzylideneacetone)dipalladium(0); dicyclohexyl-(2?,4?,6?-triisopropyl-3,6-dimethoxy-[1,1?-biphenyl]-2-yl)phosphine; sodium t-butanolate; In 1,4-dioxane; at 100℃; for 3h;Inert atmosphere; A microwave vial containing a mixture of ethyl 2-(4-chloro-2-(methylthio)pyrimidin-5-yl)-2-methylpropanoate (2.08 g, 7.57 mmol), tert-butyl(trans-3-aminocyclobutyl)carbamate (1.551 g, 8.33 mmol), tris(dibenzylideneacetone) dipalladium (0) (0.520 g, 0.568 mmol), dicyclohexyl(2?,4?,6?-triisopropyl-3,6-dimethoxy-[1,1?-biphenyl]-2-yl)phosphine (0.731 g, 1.363 mmol) and sodium tert-butoxide (2.317 ml, 18.93 mmol) in dioxane (15 mL) was purged with argon and capped. The reaction mixture was heated at 100 C. for 3 hours, cooled, and partitioned between water (200 mL) and ethyl actate (200 mL). The organic was isolated and concentrated under reduced pressure. Purification using the ISCO eluting with 0-70% EtOAc/hexane to give the desired product tert-butyl(trans-3-(5,5-dimethyl-2-(methylthio)-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7(6H)-yl)cyclobutyl)carbamate (0.9 g, 2.378 mmol, 31.4% yield). m/z: 379.2 (M+1)
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  • [ 871014-19-6 ]
  • [ 1201362-85-7 ]
  • [ 1452561-89-5 ]
  • 10
  • [ 871014-19-6 ]
  • [ 1452561-64-6 ]
  • [ 1452560-95-0 ]
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