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[ CAS No. 28752-82-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 28752-82-1
Chemical Structure| 28752-82-1
Structure of 28752-82-1 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 28752-82-1 ]

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Product Details of [ 28752-82-1 ]

CAS No. :28752-82-1 MDL No. :MFCD00014130
Formula : C10H10O2 Boiling Point : -
Linear Structure Formula :C6H4C(O)H(OCH2CHCH2) InChI Key :BXCJDECTRRMSCV-UHFFFAOYSA-N
M.W : 162.19 Pubchem ID :101335
Synonyms :

Calculated chemistry of [ 28752-82-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.1
Num. rotatable bonds : 4
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 47.46
TPSA : 26.3 ?2

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) : -5.61 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.13
Log Po/w (XLOGP3) : 2.36
Log Po/w (WLOGP) : 2.06
Log Po/w (MLOGP) : 1.66
Log Po/w (SILICOS-IT) : 2.66
Consensus Log Po/w : 2.17

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.44
Solubility : 0.591 mg/ml ; 0.00364 mol/l
Class : Soluble
Log S (Ali) : -2.55
Solubility : 0.455 mg/ml ; 0.0028 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.93
Solubility : 0.192 mg/ml ; 0.00118 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.48

Safety of [ 28752-82-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338-P362-P321-P332+P313-P337+P313 UN#:N/A
Hazard Statements:H315-H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 28752-82-1 ]

* 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 [ 28752-82-1 ]

[ 28752-82-1 ] Synthesis Path-Downstream   1~7

  • 1
  • [ 28752-82-1 ]
  • [ 4265-25-2 ]
  • 2
  • [ 28752-82-1 ]
  • [ 50374-92-0 ]
  • [ 2622-63-1 ]
  • [ 2219-12-7 ]
  • [ 94212-05-2 ]
  • 3
  • [ 28752-82-1 ]
  • [ 7194-78-7 ]
  • 3-(2-(3-bromophenyl)-2-oxoethyl)chroman-4-one [ No CAS ]
  • 4
  • [ 28752-82-1 ]
  • [ 26767-16-8 ]
  • 3-(2-(2-bromophenyl)-2-oxoethyl)chroman-4-one [ No CAS ]
  • 5
  • [ 28752-82-1 ]
  • [ 14752-66-0 ]
  • 3-(((4-chlorophenyl)sulfonyl)methyl)-3H,4H-benzopyran-4-one [ No CAS ]
YieldReaction ConditionsOperation in experiment
90% With dipotassium peroxodisulfate; iron(III) chloride hexahydrate; at 60℃; for 8h;Sealed tube; Add 1mmol1mmol <strong>[14752-66-0]sodium p-chlorobenzenesulfinate</strong>, 2mmol potassium persulfate, 0.05mmol FeCl3·6H2O, and 2ml eutectic solvent into the reactor respectively, and heat it for 8 hours at 60 under air condition; after the reaction, perform column chromatography After separation, the following P2 compound was obtained
62% With dipotassium peroxodisulfate; silver nitrate; In water; dimethyl sulfoxide; at 100℃; for 24h;Sealed tube; Inert atmosphere; General procedure: A sealable reaction tube equipped with a magnetic stirrer bar was charged with 2-(allyloxy)benzaldehyde (0.2 mmol), Sodium benzene sulfinate (2.0 equiv.), AgNO3 (20 mol%), K2S2O8 (3.0 equiv.), DMSO:H2O=1:1 (2 ml). The reaction vessel was carried 100. After completion, it was diluted with ethyl acetate, washed with water. After the solvent was removed under reduced pressure, the residue was purified by column chromatography on silica gel to afford the corresponding product.
  • 6
  • [ 28752-82-1 ]
  • [ 1195-33-1 ]
  • 3-(((4-bromophenyl)sulfonyl)methyl)chroman-4-one [ No CAS ]
  • 7
  • [ 28752-82-1 ]
  • [ 30309-80-9 ]
  • 3-((di-o-tolylphosphoryl)methyl)chroman-4-one [ No CAS ]
YieldReaction ConditionsOperation in experiment
54% With dipotassium peroxodisulfate; In water; dimethyl sulfoxide; at 80℃; for 18h;Inert atmosphere; Green chemistry; General procedure: Under nitrogen, a reaction tube equipped with a magnetic stirring bar was charged with 2-(allyloxy)benzaldehyde (1, 0.30 mmol), and diphenylphosphine oxide (DPPO, 2, 1.5 equiv), K2S2O8 (3.0 equiv), and DMSO/H2O 4:1 (5.0 mL), respectively. The mixture was allowed to react at 80 C for 18 h. When the reaction was completed, the mixture was charged in 30 mL water and extracted with CH2Cl2 (15 mL, 3 times). The CH2Cl2 layers were combined and dried over Na2SO4, and further purified by column chromatography on silica gel (eluent, petroleum ether/ethyl acetate 1:1 or CH2Cl2/MeOH 20:1) to afford the desired product 3.
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