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[ CAS No. 270596-42-4 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 270596-42-4
Chemical Structure| 270596-42-4
Structure of 270596-42-4 * Storage: {[proInfo.prStorage]}

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Product Details of [ 270596-42-4 ]

CAS No. :270596-42-4 MDL No. :MFCD01318372
Formula : C15H20ClNO4 Boiling Point : -
Linear Structure Formula :- InChI Key :XHNLLTGZBXJRGH-LBPRGKRZSA-N
M.W : 313.78 Pubchem ID :2761571
Synonyms :

Calculated chemistry of [ 270596-42-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 21
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.47
Num. rotatable bonds : 8
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 81.16
TPSA : 75.63 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.03 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.82
Log Po/w (XLOGP3) : 3.08
Log Po/w (WLOGP) : 3.25
Log Po/w (MLOGP) : 2.74
Log Po/w (SILICOS-IT) : 2.7
Consensus Log Po/w : 2.92

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -3.41
Solubility : 0.122 mg/ml ; 0.00039 mol/l
Class : Soluble
Log S (Ali) : -4.34
Solubility : 0.0145 mg/ml ; 0.0000462 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.18
Solubility : 0.0208 mg/ml ; 0.0000662 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.81

Safety of [ 270596-42-4 ]

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 [ 270596-42-4 ]

* 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 [ 270596-42-4 ]

[ 270596-42-4 ] Synthesis Path-Downstream   1~1

YieldReaction ConditionsOperation in experiment
With palladium on carbon; hydrogen; In methanol; under 68404.6 Torr; for 24.0h; General procedure: A method similar to that of Example 1 was carried out. The starting material was 3-fluoroallylbenzene (1.36 g, 10 mmol) (R) -N-Boc-3-amino-4- (3-fluorophenyl) -butyric acid (1.78 g, 87% ee). The total yield was 60%.Allylbenzene (1.18 g, 10 mmol), Crotonaldehyde (1.4 g, 2 mmol) and Grubbs second-generation catalyst (9 mg, 0.01 mol, 0.1 mol%) Was dissolved in dichloromethane (20 mL) The reaction solution was cooled to 0 C for 12 hours; Hydroxylamine (1.59 g, 12 mmol) protected by Boc was added in turn followed by nitrogen atom, S configuration of oxygen is trimethylsilane protected alpha, alpha-diphenyl proline (330 mg, 1 mmol, 10 mol%) and p-nitrobenzoic acid (160 mg, 1 mmol, 10 mol%), The reaction mixture was stirred at 0 C for 15 hours. Removal of solvent methylene chloride; Acetonitrile (10 mL), Aqueous NaH2PO4 solution (240 mg NaH2PO4, 5 ml water) and H2O2 (35W% aqueous solution, 1.4 ml, 14 mmol) was added to the above residue; The reaction solution was added dropwise at 10 C to an aqueous solution of NaClO2 (1.27 g NaClO2, 14 mmol, 14 m water). After 3 hours, methylene chloride (20 ml) was added to dilute the reaction solution, The organic phase was washed with saturated sodium bicarbonate (5 ml) and Saturated sodium chloride (5 ml) was washed once and then dried over anhydrous sodium sulfate. Filtered and concentrated column chromatography (PE / EtOAc, 5: 1-3: 1) (R) -N-Boc-3-benzyl-5-hydroxyisoxazole (1.98 g, 71% yield), 92% ee. (R) -N-Boc-3-benzyl-5-hydroxyisoxazole (1.98 g, 7.1 mmol, 92% ee) was dissolved in methanol (50 mL) Pd / C (20% w / w, 550 mg) was added and hydrogenated at 90 atm for 24 hours. filter, (R) -N-Boc-3-amino-4-phenyl-butyric acid (1.96 g, 92% ee) to give a total yield of 70%.
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