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[ CAS No. 108630-68-8 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 108630-68-8
Chemical Structure| 108630-68-8
Chemical Structure| 108630-68-8
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Product Details of [ 108630-68-8 ]

CAS No. :108630-68-8 MDL No. :MFCD24485511
Formula : C9H14O5 Boiling Point : -
Linear Structure Formula :- InChI Key :PXGIBQXQMRNWEG-UHFFFAOYSA-N
M.W : 202.20 Pubchem ID :69417501
Synonyms :

Calculated chemistry of [ 108630-68-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.78
Num. rotatable bonds : 4
Num. H-bond acceptors : 5.0
Num. H-bond donors : 1.0
Molar Refractivity : 47.14
TPSA : 72.83 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.26 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.68
Log Po/w (XLOGP3) : 0.38
Log Po/w (WLOGP) : 0.43
Log Po/w (MLOGP) : 0.03
Log Po/w (SILICOS-IT) : 0.96
Consensus Log Po/w : 0.7

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.85

Water Solubility

Log S (ESOL) : -1.07
Solubility : 17.2 mg/ml ; 0.0853 mol/l
Class : Very soluble
Log S (Ali) : -1.47
Solubility : 6.77 mg/ml ; 0.0335 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.86
Solubility : 28.0 mg/ml ; 0.139 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.33

Safety of [ 108630-68-8 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P330-P362-P403+P233-P501 UN#:
Hazard Statements:H302-H312-H332 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 108630-68-8 ]

* 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 [ 108630-68-8 ]

[ 108630-68-8 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 5382-77-4 ]
  • [ 108630-68-8 ]
YieldReaction ConditionsOperation in experiment
With ethanol; sodium ethanolate
With water; sodium hydroxide In ethanol at 20℃; for 18h; 1 Step 1: 4- (ethoxycarbonyl) tetrahydro-2H-pyran-4-carboxylic acid To a solution of diethyl dihydro-2H-pyran-4, 4 (3H) -dicarboxylate (900 mg, 3.9 mmol) in EtOH (30 mL) was added NaOH aqueous (3.9 mL, 1mol/L) . The reaction was stirred at 20 for 18 hours, then it was concentrated in vacuum. The residue was diluted in water and acidified to pH 6. The mixture was extracted with EtOAc (40 mL) . The organic layer was washed with brine (20 mL×2) , dried over with Na2SO4, concentrated under vacuum to give the title compound, which was used directly for the next step.
With water; sodium hydroxide In ethanol at 20℃; for 18h; Step 1: 4-(ethoxycarbonyl)tetrahydro-2H-pyran-4-carboxylic acid To a solution of diethyl dihydro-2H-pyran-4, 4 (3H) -dicarboxylate (900 mg, 3.9 mmol) in EtOH (30 mL) was added NaOH aqueous (3.9 mL, 1mol/L) . The reaction was stirred at 20 for 18 hours, then it was concentrated in vacuum. The residue was diluted in water and acidified to pH 6. The mixture was extracted with EtOAc (40 mL) . The organic layer was washed with brine (20 mL×2) , dried over with Na2SO4, concentrated under vacuum to give the title compound, which was used directly for the next step.
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