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[ CAS No. 7686-77-3 ] {[proInfo.proName]}

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Type HazMat fee for 500 gram (Estimated)
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Limited Quantity USD 15-60
Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
Accessible (Haz class 3, 4, 5 or 8), International USD 200+
Chemical Structure| 7686-77-3
Chemical Structure| 7686-77-3
Structure of 7686-77-3 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 7686-77-3 ]

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Product Details of [ 7686-77-3 ]

CAS No. :7686-77-3 MDL No. :MFCD00101764
Formula : C6H8O2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :XVSYDLITVYBCBD-UHFFFAOYSA-N
M.W : 112.13 Pubchem ID :853756
Synonyms :

Calculated chemistry of [ 7686-77-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.5
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 30.14
TPSA : 37.3 ?2

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) : -6.34 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.13
Log Po/w (XLOGP3) : 0.91
Log Po/w (WLOGP) : 1.04
Log Po/w (MLOGP) : 0.77
Log Po/w (SILICOS-IT) : 0.66
Consensus Log Po/w : 0.9

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -1.04
Solubility : 10.2 mg/ml ; 0.0907 mol/l
Class : Very soluble
Log S (Ali) : -1.28
Solubility : 5.9 mg/ml ; 0.0526 mol/l
Class : Very soluble
Log S (SILICOS-IT) : 0.12
Solubility : 147.0 mg/ml ; 1.31 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.76

Safety of [ 7686-77-3 ]

Signal Word:Danger Class:8
Precautionary Statements:P501-P234-P264-P280-P390-P303+P361+P353-P301+P330+P331-P363-P304+P340+P310-P305+P351+P338+P310-P406-P405 UN#:3265
Hazard Statements:H314-H290 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 7686-77-3 ]

* 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 [ 7686-77-3 ]

[ 7686-77-3 ] Synthesis Path-Downstream   1~3

  • 1
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  • [ 99-14-9 ]
  • 2
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  • [ 21622-01-5 ]
  • 3
  • [ 64-17-5 ]
  • [ 7686-77-3 ]
  • [ 21622-01-5 ]
YieldReaction ConditionsOperation in experiment
89.42% With thionyl chloride; at 5 - 20℃; for 1.5h; Example 1 Preparation of ethyl-3-cyclopentene-1-carboxylate (5) A solution of 3-cyclopentene-1-carboxylic acid (500 g, 4.45 mole) in ethanol (500 mL) was stirred at 5-10 C. Then thionyl chloride (257.59 g, 2.16 mole) was added in a drop wise manner for 1 hr. After complete addition was over, the reaction mixture was stirred at room temperature for 30 min. The reaction mixture was poured into the water (1000 mL) and extracted with ethyl acetate (2*250 mL). The ethyl acetate layer was washed with 10% sodium carbonate solution (500 mL), with water (2*500 mL) and concentrated to give ethyl-3-cyclopentene-1-carboxylate (5). Yield: 558 g, 89.42%.
84% With thionyl chloride; at 5 - 20℃; for 0.5h; [00208] To a solution of 3-cyclopentene-1-carboxylic acid (200 g, 1.79 mol) in ethanol (2 L) was added thionyl chloride (106 g, 0.892 mol) dropwise at 5-10C. The reaction mixture was stirred at room temperature for 0.5 h. The mixture was poured into water and then extracted with EtOAc (2 L). The organic layer was washed with 10% aqueous sodium carbonate, dried over anhydrous Na2SO4 and concentrated to afford ethyl cyclopent-3-ene-1-carboxylate (210 g, 84% yield) as a pale yellow oil.
54% With thionyl chloride; at 0 - 20℃; To a stirred solution of cyclopent- 3-enecarboxylic acid (10 g, 89.3 mmol) in anhydrous ethanol (30 mL) was added sulfurous dichloride (15.9 g, 134 mmol) at 0 C. The reaction mixture was stirred at roomtemperature overnight and then concentrated. The residue was poured into water. The resulting mixture was extracted with ethyl acetate (3 x 100 mL). The combined organic layers were washed with brine, dried over anhydrous sodium sulfate and filtered. The filtrate was concentrated and the residue was purified by silica gel columnchromatography (2.5 % ethyl acetate in petroleum ether) to give the desired product (6.7 g, 47.9 mmol, yield = 54%) as a yellow oil which was used in the next step without further purification. 1H NMR (400 MHz, CDC13) δ ppm 5.66 (s, 2H), 4.18-4.10 (m, 2H), 3.16- 3.05(m, 1H), 2.66 (s, 2H), 2.63 (s, 2H), 1.29-1.24 (t, J=9.4, 3H).
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