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[ CAS No. 142733-64-0 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 142733-64-0
Chemical Structure| 142733-64-0
Structure of 142733-64-0 * Storage: {[proInfo.prStorage]}

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Product Details of [ 142733-64-0 ]

CAS No. :142733-64-0 MDL No. :MFCD08436074
Formula : C10H19NO3 Boiling Point : -
Linear Structure Formula :- InChI Key :PCPNTJQMXAHNOA-UHFFFAOYSA-N
M.W : 201.26 Pubchem ID :22408683
Synonyms :
Chemical Name :tert-Butyl (cis-3-(hydroxymethyl)cyclobutyl)carbamate

Calculated chemistry of [ 142733-64-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.9
Num. rotatable bonds : 5
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 53.75
TPSA : 58.56 ?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) : -6.78 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.36
Log Po/w (XLOGP3) : 1.06
Log Po/w (WLOGP) : 1.28
Log Po/w (MLOGP) : 0.86
Log Po/w (SILICOS-IT) : 0.68
Consensus Log Po/w : 1.25

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.43
Solubility : 7.55 mg/ml ; 0.0375 mol/l
Class : Very soluble
Log S (Ali) : -1.88
Solubility : 2.65 mg/ml ; 0.0132 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.31
Solubility : 9.77 mg/ml ; 0.0485 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 142733-64-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 142733-64-0 ]

* 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.

  • Downstream synthetic route of [ 142733-64-0 ]

[ 142733-64-0 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 142733-64-0 ]
  • [ 142733-65-1 ]
YieldReaction ConditionsOperation in experiment
With hydrogenchloride; In 1,4-dioxane; dichloromethane; at 20.0℃; To a solution of tert-butyl (cis-3-(hydroxymethyl)cyclobutyl)carbamate (0.154 g, 0.765 mmol) in DCM (2 mL), HC1 4N in dioxane (0.4 mL, 1.6 mmol) was added at rt. After 5h30 min a further aliquot of HC1 4N in dioxane (0.8 mL, 3.2 mmol) was added and mixture was left at rt until complete conversion. Mixture was evaporated under reduced pressure to obtain cis- 3- (hydroxymethyl)cyclobutan-l-aminium chloride as a white solid (128 mg). Method 1 : Rt=0.83 min, m/z=l02 (M+H)+. The crude compound (38.5 mg, 0.280 mmol) was taken in dry acetonitrile (1.7 mL) and dry DIPEA (0.1 mL, 0.574 mmol) and ethyl 4-(chlorosulfonyl)-3-fluoro-l-methyl- lH-pyrrole-2-carboxylate (50 mg, 0.185 mmol) were added at room temperature. Reaction mixture was stirred overnight and then evaporated under reduced pressure to afford a light brown solid. Crude was purified with flash chromatography (Petroleum ether/ AcOEt) to afford D42 as a white solid (45 mg) m/z = 335 (M+H)+.
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