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[ CAS No. 36394-75-9 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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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+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
Accessible (Haz class 3, 4, 5 or 8), International USD 200+
Chemical Structure| 36394-75-9
Chemical Structure| 36394-75-9
Structure of 36394-75-9 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 36394-75-9 ]

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Product Citations

Product Details of [ 36394-75-9 ]

CAS No. :36394-75-9 MDL No. :MFCD00145252
Formula : C5H7ClO3 Boiling Point : -
Linear Structure Formula :ClCOCH(CH3)OCOCH3 InChI Key :ALHZEIINTQJLOT-VKHMYHEASA-N
M.W : 150.56 Pubchem ID :11094804
Synonyms :

Calculated chemistry of [ 36394-75-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.6
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 32.43
TPSA : 43.37 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) : -6.44 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.15
Log Po/w (XLOGP3) : 1.09
Log Po/w (WLOGP) : 0.7
Log Po/w (MLOGP) : 0.28
Log Po/w (SILICOS-IT) : 0.81
Consensus Log Po/w : 0.81

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.26
Solubility : 8.23 mg/ml ; 0.0547 mol/l
Class : Very soluble
Log S (Ali) : -1.59
Solubility : 3.84 mg/ml ; 0.0255 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.94
Solubility : 17.3 mg/ml ; 0.115 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.19

Safety of [ 36394-75-9 ]

Signal Word:Danger Class:8
Precautionary Statements:P261-P264-P270-P272-P280-P301+P312-P301+P330+P331-P303+P361+P353-P304+P340-P305+P351+P338-P310-P321-P333+P313-P363-P405-P501 UN#:3265
Hazard Statements:H302-H314-H317 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 36394-75-9 ]

* 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.

  • Downstream synthetic route of [ 36394-75-9 ]

[ 36394-75-9 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 117324-58-0 ]
  • [ 36394-75-9 ]
  • (S)-methyl 2-(2-acetoxypropionylamino)-5-trifluoromethyl benzoate [ No CAS ]
YieldReaction ConditionsOperation in experiment
92% In diethyl ether; at -10 - 20℃; for 3h; To a stirred suspension of S-<strong>[117324-58-0]methyl 2-amino-5-trifluoromethylbenzoate</strong> (4.2 g, 19.2 mmol) in diethyl ether (300 mL), compound 3(11.56 g, 76.8 mmol) was added dropwise at - 10-0C. The reaction mixture was stirred at room temperature for 3h. After the completion of reaction (monitored by TLC), mixture was washed with hydrochloric acid, water, NaHCO3 solution,and aqueous saturated sodium chloride then dried over Na2SO4. The dried extract was filtered and concentrated under reduced pressure to give S-methyl 2-(2-acetoxypropionyl amino)-5-trifluoromethyl benzoate compound 4 (5.87 g, 92.0%).
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