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[ CAS No. 115458-99-6 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 115458-99-6
Chemical Structure| 115458-99-6
Chemical Structure| 115458-99-6
Structure of 115458-99-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 115458-99-6 ]

CAS No. :115458-99-6 MDL No. :MFCD01632537
Formula : C11H14O3 Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 194.23 Pubchem ID :-
Synonyms :

Calculated chemistry of [ 115458-99-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.36
Num. rotatable bonds : 5
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 53.01
TPSA : 35.53 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.14 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.41
Log Po/w (XLOGP3) : 1.89
Log Po/w (WLOGP) : 1.61
Log Po/w (MLOGP) : 1.7
Log Po/w (SILICOS-IT) : 2.12
Consensus Log Po/w : 1.95

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.22
Solubility : 1.16 mg/ml ; 0.006 mol/l
Class : Soluble
Log S (Ali) : -2.26
Solubility : 1.07 mg/ml ; 0.00551 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.06
Solubility : 0.17 mg/ml ; 0.000875 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 115458-99-6 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 115458-99-6 ]

* 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.

  • Upstream synthesis route of [ 115458-99-6 ]
  • Downstream synthetic route of [ 115458-99-6 ]

[ 115458-99-6 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 115458-99-6 ]
  • [ 100836-85-9 ]
YieldReaction ConditionsOperation in experiment
94% With potassium hydroxide In methanol; water at 20℃; for 0.5 h; KOH (9.2 g, 163.96 mmol, 3.00 eq.) was added to a solution of methyl (2R)-2-(benzyloxy)propanoate (1 1 g, 56.63 mmol, 1.00 eq.) in methanol/water (90 mL/10 mL and the solution was stirred for 30 minutes at room temperature. The reaction was concentrate and then diluted with water. The resulting solution was washed with of ethyl acetate. The pH value of the resulting aqueous layer was adjusted to 5 with hydrogen chloride aqueous (2 mol/L). The resulting solution was extracted with ethyl acetate and the combined organic layer was washed with brine, dried over anhydrous sodium sulfate and concentrated under vacuum to give 9.6 g (94percent) of (2R)-2-(benzyloxy)propanoic acid as colorless oil. LC-MS: [M+H]+=179.
Reference: [1] Patent: WO2015/138934, 2015, A1, . Location in patent: Paragraph 00174
[2] Tetrahedron Letters, 1998, vol. 39, # 8, p. 779 - 782
[3] Chemistry - A European Journal, 2015, vol. 21, # 26, p. 9370 - 9379
[4] Angewandte Chemie - International Edition, 2015, vol. 54, # 16, p. 4919 - 4922[5] Angew. Chem., 2015, vol. 127, # 16, p. 5001 - 5004,4
[6] Journal of Organic Chemistry, 2017, vol. 82, # 16, p. 8359 - 8370
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