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[ CAS No. 22530-98-9 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 22530-98-9
Chemical Structure| 22530-98-9
Chemical Structure| 22530-98-9
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Product Details of [ 22530-98-9 ]

CAS No. :22530-98-9 MDL No. :MFCD01529601
Formula : C11H12O2 Boiling Point : -
Linear Structure Formula :- InChI Key :YKUMFVKVLCXLOE-UHFFFAOYSA-N
M.W : 176.21 Pubchem ID :5150640
Synonyms :

Calculated chemistry of [ 22530-98-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.36
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 49.81
TPSA : 26.3 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) : -5.93 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.94
Log Po/w (XLOGP3) : 2.04
Log Po/w (WLOGP) : 1.79
Log Po/w (MLOGP) : 2.18
Log Po/w (SILICOS-IT) : 2.83
Consensus Log Po/w : 2.16

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.43
Solubility : 0.659 mg/ml ; 0.00374 mol/l
Class : Soluble
Log S (Ali) : -2.22
Solubility : 1.06 mg/ml ; 0.00602 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.31
Solubility : 0.0871 mg/ml ; 0.000494 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.91

Safety of [ 22530-98-9 ]

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 [ 22530-98-9 ]

* 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 [ 22530-98-9 ]

[ 22530-98-9 ] Synthesis Path-Downstream   1~54

  • 1
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  • [ 133496-51-2 ]
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  • [ 141406-19-1 ]
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  • 8
  • [ 96540-42-0 ]
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  • 9
  • 3-Benzyl-5,5-dimethoxy-hexanoic acid methyl ester [ No CAS ]
  • [ 22530-98-9 ]
  • 10
  • [ 78939-70-5 ]
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  • 11
  • [ 67-56-1 ]
  • [ 16720-76-6 ]
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  • [ 96847-64-2 ]
  • 4-benzyl-4-(hydroxymethyl)tetrahydrofuran-2-one [ No CAS ]
  • methyl trans-2-(hydroxymethyl)-2-phenylcyclopropane-1-carboxylate [ No CAS ]
  • 12
  • [ 16720-76-6 ]
  • [ 67-64-1 ]
  • [ 22530-98-9 ]
  • [ 96847-64-2 ]
  • 4-benzyl-3-(2-hydroxypropan-2-yl)tetrahydrofuran-2-one [ No CAS ]
  • 13
  • [ 16720-76-6 ]
  • [ 22530-98-9 ]
  • [ 96847-64-2 ]
  • 4-benzyl-4-(hydroxymethyl)tetrahydrofuran-2-one [ No CAS ]
  • methyl trans-2-(hydroxymethyl)-2-phenylcyclopropane-1-carboxylate [ No CAS ]
  • 14
  • [ 16720-76-6 ]
  • [ 22530-98-9 ]
  • [ 96847-64-2 ]
  • 4-benzyl-4-(hydroxymethyl)tetrahydrofuran-2-one [ No CAS ]
  • 4-benzyl-3-(hydroxymethyl)tetrahydrofuran-2-one [ No CAS ]
  • 15
  • [ 16720-76-6 ]
  • [ 22530-98-9 ]
  • [ 96847-64-2 ]
  • 4-benzyl-3-(2-hydroxypropan-2-yl)tetrahydrofuran-2-one [ No CAS ]
  • 17
  • [ 497-23-4 ]
  • [ 100-44-7 ]
  • [ 22530-98-9 ]
  • 18
  • (5S,6S)-5-Bromo-6-phenyl-tetrahydro-pyran-2-one [ No CAS ]
  • [ 22530-98-9 ]
  • [ 10413-17-9 ]
  • 19
  • [ 55262-02-7 ]
  • [ 22530-98-9 ]
YieldReaction ConditionsOperation in experiment
85% With dihydrogen peroxide; 10-methylacridinium perchlorate; In water; acetonitrile; at 20℃; for 20h;UV-irradiation; General procedure A: Cyclobutanone (0.5 mmol) and AcrH+ClO4- (7.4 mg, 0.025 mmol) were dissolved in CH3CN (1 mL). Hydrogen peroxide (68 muL, 30% solution in water, 0.6 mmol) was added and the mixture was irradiated with a 450 W high-pressure mercury lamp in a Pyrex flask (lambda>320 nm) at room temperature for 20 h. The course of the reaction was monitored by TLC. After completion of the reaction, solvent was evaporated in vacuum. Purification of the residue by column chromatography (silica gel, ethyl acetate/petroleum ether gradient) yielded the corresponding lactone.
  • 20
  • [ 4407-36-7 ]
  • [ 7287-39-0 ]
  • [ 22530-98-9 ]
  • 23
  • (+-)-3-benzoyl-4-hydroxy-butyric acid-lactone [ No CAS ]
  • [ 22530-98-9 ]
  • 24
  • (+-)-benzylsuccinic acid-anhydride [ No CAS ]
  • [ 22530-98-9 ]
  • 25
  • [ 22530-98-9 ]
  • [ 106-94-5 ]
  • [ 374717-36-9 ]
  • 26
  • [ 22530-98-9 ]
  • trans-3,4-bis(phenylmethyl)dihydro-2(3H)-furanone [ No CAS ]
  • 27
  • [ 22530-98-9 ]
  • [ 126434-65-9 ]
  • 28
  • [ 22530-98-9 ]
  • [ 126434-64-8 ]
  • 29
  • [ 100-39-0 ]
  • polymer-bound NMe3(1+)*SCN(1-) [ No CAS ]
  • [ 22530-98-9 ]
  • 32
  • [ 112895-74-6 ]
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  • 33
  • [ 118527-76-7 ]
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  • [ 118527-90-5 ]
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  • 35
  • [ 118527-83-6 ]
  • [ 22530-98-9 ]
  • 36
  • [ 118527-97-2 ]
  • [ 22530-98-9 ]
  • 37
  • (3R,5S)-3-Benzyl-6-hydroxy-5-trimethylsilanyl-hexanoic acid methyl ester [ No CAS ]
  • [ 22530-98-9 ]
  • 38
  • [ 22530-98-9 ]
  • [ 16720-76-6 ]
  • 39
  • [ 22530-98-9 ]
  • [ 96540-49-7 ]
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  • [ 96540-38-4 ]
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  • 41
  • [ 96540-34-0 ]
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  • 42
  • cinnamyl 2-(pent-4-ynylthio)acetate [ No CAS ]
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  • 43
  • [ 97677-83-3 ]
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  • [ 68975-07-5 ]
  • 44
  • [ 300-57-2 ]
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  • 45
  • [ 371240-71-0 ]
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  • 46
  • [ 22530-98-9 ]
  • 4α-benzyl-3α-(2-hexylcyclopropenyl)-dihydrofuran-2-one [ No CAS ]
  • 47
  • [ 22530-98-9 ]
  • 4α-benzyl-3α-thioethyl-dihydrofuran-2-one [ No CAS ]
  • 4α-benzyl-3β-thioethyl-dihydrofuran-2-one [ No CAS ]
  • 49
  • [ 22530-98-9 ]
  • 4α-benzyl-3α-phenylamino-dihydrofuran-2-one [ No CAS ]
  • 50
  • [ 22530-98-9 ]
  • [ 1381783-43-2 ]
  • 53
  • [ 22530-98-9 ]
  • β-benzyl-α-(1-naphthyl)-γ-butyrolactone [ No CAS ]
  • 54
  • [ 620-02-0 ]
  • [ 22530-98-9 ]
  • 4-benzyl-3-[(5-methylfuran-2-yl)methylidene]-dihydrofuran-2(3H)-one [ No CAS ]
YieldReaction ConditionsOperation in experiment
80% With piperidine; In ethanol; at 20℃; for 1h; General procedure: a. Piperidine, 0.0025 mol, was added to a solution of 0.01 mol of 5-alkylfuran-2(3H)-one 1 or 2 in 25 mL of ethanol, and 0.005 mol of furancarbaldehyde 3 was then added with stirring. The mixture was stirred for 1 h at room temperature and was then kept in a refrigerator for crystallization. The precipitate was filtered off, the mother liquor was evaporated by half, and the residue was kept in a refrigerator to obtain an additional amount of the product. The product was recrystallized from ethanol. b. A solution of 0.01 mol of dihydrofuran-2(3H)-one 6 or 7 and 0.005 mol of furancarbaldehyde 3 in10 mL of ethanol was cooled in an ice bath, and 2 mL(0.007 mol) of a 25% solution of sodium ethoxide in ethanol was added dropwise. Ethanol, 20 mL, was then added, and the mixture was stirred for 1.5 h at room temperature and for 2 h at 5060C until the initial aldehyde disappeared. The mixture was treated with 10% sulfuric acid to neutral reaction, stirred for 1 h, and evaporated by 50-70%. The residue was kept in a refrigerator, and the precipitate was filtered off and recrystallized from ethanol.
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