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[ CAS No. 873-63-2 ] {[proInfo.proName]}

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Chemical Structure| 873-63-2
Chemical Structure| 873-63-2
Structure of 873-63-2 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 873-63-2 ]

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Product Details of [ 873-63-2 ]

CAS No. :873-63-2 MDL No. :MFCD00004632
Formula : C7H7ClO Boiling Point : No data available
Linear Structure Formula :- InChI Key :ZSRDNPVYGSFUMD-UHFFFAOYSA-N
M.W : 142.58 Pubchem ID :70117
Synonyms :

Calculated chemistry of [ 873-63-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 37.58
TPSA : 20.23 ?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) : -5.79 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.93
Log Po/w (XLOGP3) : 1.94
Log Po/w (WLOGP) : 1.68
Log Po/w (MLOGP) : 2.14
Log Po/w (SILICOS-IT) : 2.33
Consensus Log Po/w : 2.0

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.37
Solubility : 0.603 mg/ml ; 0.00423 mol/l
Class : Soluble
Log S (Ali) : -1.99
Solubility : 1.46 mg/ml ; 0.0103 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.82
Solubility : 0.217 mg/ml ; 0.00152 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 873-63-2 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P273-P305+P351+P338 UN#:
Hazard Statements:H315-H319-H335-H412 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 873-63-2 ]

* 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 [ 873-63-2 ]

[ 873-63-2 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 201230-82-2 ]
  • [ 873-63-2 ]
  • [ 54109-03-4 ]
  • 2
  • [ 2905-65-9 ]
  • [ 873-63-2 ]
YieldReaction ConditionsOperation in experiment
With lithium aluminium tetrahydride; In tetrahydrofuran; at 0 - 20℃; for 1h;Inert atmosphere; General procedure: To a solution of methyl phenyl acetates (1.0 eq.) in dry THF (5mL) was added LiAlH4 (2 eq.) at 0C under N2 atmosphere, and the resulting mixture was stirred at room temperature for 1h [23]. After complete consumption of starting material, the reaction mixture was quenched with Na+/K+ tartrate solution (～10mL), and the mixture was filtered after being stirred at room temperature overnight. The collected filtrate was dried and concentrated to afford crude alcohol intermediate, which was oxidized by PCC (2 eq.) for 2h in CH2Cl2 (5-10mL) [24,25]. The reaction mixture was filtered through short silica column to remove brown side-product. The collected filtrate was concentrated in vacuo for next step without any purification.
  • 3
  • [ 67-56-1 ]
  • [ 873-63-2 ]
  • [ 2905-65-9 ]
YieldReaction ConditionsOperation in experiment
93% With carbon tetrabromide; oxygen; at 20℃; for 20h;Irradiation; General procedure: Typical procedure: A solution of 4-tert-butylbenzyl alcohol (1a, 0.3 mmol) and CBr4 (0.09 mmol) in dry MeOH (4 mL) in a pyrex test tube, purged with an O2-balloon, was stirred and irradiated externally with four 22 W fluorescent lamps for 20 h. The reaction mixture was concentrated in vacuo. Purification of the crude product by PTLC (toluene) provided methyl 4-tert-butylbenzoate (2a) (Rf = 0.40, 54.0 mg, 94%).
90% With Au#Co; oxygen; potassium carbonate; at 80℃; under 750.075 Torr; for 10h;Autoclave; 20 mg of Au-Co composite particle support (0.1 mol%), 13.8 mg of K2CO3 (10 mol%), 142.5 mg of m-chlorobenzyl alcohol (1 mmol),4 mL of methanol was sequentially added to a pressure vessel with a 25 mL glass lining. After replacing the oxygen three times, the pressure was increased to 0.1 MPa, and the reaction was carried out at 80 C for 10 hours. After cooling to room temperature, the gas was slowly depressurized, the catalyst was filtered, and the filtrate was concentrated by steaming. After residue column chromatographyYellowish liquid productMethyl m-chlorobenzoate 164.7mg,The yield was 90%.
86% With 1H-imidazole; tert.-butylhydroperoxide; tetra-(n-butyl)ammonium iodide; In water; at 80℃; for 7h;Green chemistry; General procedure: To a mixture of benzyl alcohol (108 mg, 1.0 mmol) and TBHP(180 mg, 2.0 mmol) in water (3 ml), the catalyst TBAI (73.8 mg,0.2 mmol), imidazole (136 mg, 2.0 mmol), and MeOH (2 ml)were added, and the mixture was stirred at 80 C for 8 h. Theprogress of the reaction was monitored by TLC. After completionof reaction, the reaction mixture was cooled to room temperature.Then MeOH was distilled out, and the organic productwas extracted with ethyl acetate (3 × 10 ml), repeatedly washedwith distilled water (4 × 5 ml) to remove the unreacted TBHP,dried with anhydrous sodium sulfate, and the solvent was evaporatedunder reduced pressure to afford methyl benzoate (112mg, yield 82%).
  • 4
  • [ 873-63-2 ]
  • [ 98-80-6 ]
  • [ 69605-90-9 ]
YieldReaction ConditionsOperation in experiment
66% With C20H16Cl2N2Pd; potassium carbonate; In N,N-dimethyl-formamide; at 100℃; for 6h; General procedure: A 50 mL round bottom flask was charged with a mixture of aryl chloride (0.5 mmol), arylboronic acid (0.75 mmol), K2CO3 (1.5 mmol), Pd catalyst (0.2 mol %), solvent (6 mL) and the mixture was stirred for required times at appropriate temperature. After completion, the reaction mixture was diluted with water (20 mL) and extracted with ether (20 mL ×3). Combined extract was washed with brine (20 mL ×3) and dried over Na2SO4. After evaporation of the solvent under reduced pressure, the residue was chromatographed (silica gel, ethyl acetate/hexane 1:9) to obtain the desired product. The products were confirmed by comparing the melting points, 1H NMR and mass spectral data with authentic samples.
60% With 2Na(1+)*C26H18N2O8PdS2(2-); cetyltrimethylammonim bromide; potassium carbonate; In water; at 100℃; for 8h; General procedure: The Suzuki reaction was performed in a 50 mL round-bottomed flask, aryl halide (0.5 mmol), arylboronic acid (0.65 mmol), K2CO3 (1 mmol), Complex 1 (0.2-1 mol%) and water (4 mL) were charged and stirred for the required time at room temperature for aryl bromides or at 100 C for aryl chlorides. After completion, the mixture was cooled down to room temperature, diluted with water (10 mL) and extracted with diethyl ether (3 × 15 mL). The organic layer was washed with brine (3 × 15 mL), dried over anhydrous Na2SO4. The crude products were chromatographed on silica gel (ethyl acetate/hexane).
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