There will be a HazMat fee per item when shipping a dangerous goods. The HazMat fee will be charged to your UPS/DHL/FedEx collect account or added to the invoice unless the package is shipped via Ground service. Ship by air in Excepted Quantity (each bottle), which is up to 1g/1mL for class 6.1 packing group I or II, and up to 25g/25ml for all other HazMat items.
Type | HazMat fee for 500 gram (Estimated) |
Excepted Quantity | USD 0.00 |
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+ |
Structure of 7686-77-3
*Storage: {[sel_prStorage]}
*Shipping: {[sel_prShipping]}
4.5
*For Research Use Only !
Change View
Size | Price | VIP Price | US Stock |
Global Stock |
In Stock | ||
{[ item.pr_size ]} |
Inquiry
{[ getRatePrice(item.pr_usd, 1,1,item.pr_is_large_size_no_price, item.pr_usd) ]} {[ getRatePrice(item.pr_usd,item.pr_rate,1,item.pr_is_large_size_no_price, item.discount_usd) ]} {[ getRatePrice(item.pr_usd, 1,1,item.pr_is_large_size_no_price, item.pr_usd) ]} |
Inquiry {[ getRatePrice(item.pr_usd,item.pr_rate,item.mem_rate,item.pr_is_large_size_no_price, item.vip_usd) ]} | Inquiry {[ item.pr_usastock ]} In Stock Inquiry - | {[ item.pr_chinastock ]} {[ item.pr_remark ]} In Stock 1-2 weeks - Inquiry - | Login | - + | Inquiry |
Please Login or Create an Account to: See VIP prices and availability
US Stock: ship in 0-1 business day
Global Stock: ship in 2 weeks
1-2weeks
Inquiry
{[ getRatePrice(item.pr_usd,item.pr_rate,item.mem_rate,item.pr_is_large_size_no_price, item.vip_usd) ]}
{[ getRatePrice(item.pr_usd, 1,1,item.pr_is_large_size_no_price, item.pr_usd) ]}
{[ getRatePrice(item.pr_usd,1,item.mem_rate,item.pr_is_large_size_no_price, item.pr_usd) ]}
Inquiry
{[ getRatePrice(item.pr_usd,item.pr_rate,1,item.pr_is_large_size_no_price, item.vip_usd) ]}
{[ getRatePrice(item.pr_usd, 1,1,item.pr_is_large_size_no_price, item.pr_usd) ]}
{[ getRatePrice(item.pr_usd, 1,1,item.pr_is_large_size_no_price, item.pr_usd) ]}
In Stock
- +
Please Login or Create an Account to: See VIP prices and availability
US Stock: ship in 0-1 business day
Global Stock: ship in 2 weeks
Search for reports by entering the product batch number.
Batch number can be found on the product's label following the word 'Batch'.
Search for reports by entering the product batch number.
Batch number can be found on the product's label following the word 'Batch'.
Search for reports by entering the product batch number.
Batch number can be found on the product's label following the word 'Batch'.
Search for reports by entering the product batch number.
Batch number can be found on the product's label following the word 'Batch'.
Search for reports by entering the product batch number.
Batch number can be found on the product's label following the word 'Batch'.
CAS No. : | 7686-77-3 |
Formula : | C6H8O2 |
M.W : | 112.13 |
SMILES Code : | O=C(C1CC=CC1)O |
MDL No. : | MFCD00101764 |
InChI Key : | XVSYDLITVYBCBD-UHFFFAOYSA-N |
Pubchem ID : | 853756 |
GHS Pictogram: |
![]() |
Signal Word: | Danger |
Hazard Statements: | H314-H290 |
Precautionary Statements: | P501-P234-P264-P280-P390-P303+P361+P353-P301+P330+P331-P363-P304+P340+P310-P305+P351+P338+P310-P406-P405 |
Class: | 8 |
UN#: | 3265 |
Packing Group: | Ⅲ |
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 ? Topological Polar Surface Area: Calculated from |
37.3 ?2 |
Log Po/w (iLOGP)? iLOGP: in-house physics-based method implemented from |
1.13 |
Log Po/w (XLOGP3)? XLOGP3: Atomistic and knowledge-based method calculated by |
0.91 |
Log Po/w (WLOGP)? WLOGP: Atomistic method implemented from |
1.04 |
Log Po/w (MLOGP)? MLOGP: Topological method implemented from |
0.77 |
Log Po/w (SILICOS-IT)? SILICOS-IT: Hybrid fragmental/topological method calculated by |
0.66 |
Consensus Log Po/w? Consensus Log Po/w: Average of all five predictions |
0.9 |
Log S (ESOL):? ESOL: Topological method implemented from |
-1.04 |
Solubility | 10.2 mg/ml ; 0.0907 mol/l |
Class? Solubility class: Log S scale |
Very soluble |
Log S (Ali)? Ali: Topological method implemented from |
-1.28 |
Solubility | 5.9 mg/ml ; 0.0526 mol/l |
Class? Solubility class: Log S scale |
Very soluble |
Log S (SILICOS-IT)? SILICOS-IT: Fragmental method calculated by |
0.12 |
Solubility | 147.0 mg/ml ; 1.31 mol/l |
Class? Solubility class: Log S scale |
Soluble |
GI absorption? Gatrointestinal absorption: according to the white of the BOILED-Egg |
High |
BBB permeant? BBB permeation: according to the yolk of the BOILED-Egg |
Yes |
P-gp substrate? P-glycoprotein substrate: SVM model built on 1033 molecules (training set) |
No |
CYP1A2 inhibitor? Cytochrome P450 1A2 inhibitor: SVM model built on 9145 molecules (training set) |
No |
CYP2C19 inhibitor? Cytochrome P450 2C19 inhibitor: SVM model built on 9272 molecules (training set) |
No |
CYP2C9 inhibitor? Cytochrome P450 2C9 inhibitor: SVM model built on 5940 molecules (training set) |
No |
CYP2D6 inhibitor? Cytochrome P450 2D6 inhibitor: SVM model built on 3664 molecules (training set) |
No |
CYP3A4 inhibitor? Cytochrome P450 3A4 inhibitor: SVM model built on 7518 molecules (training set) |
No |
Log Kp (skin permeation)? Skin permeation: QSPR model implemented from |
-6.34 cm/s |
Lipinski? Lipinski (Pfizer) filter: implemented from |
0.0 |
Ghose? Ghose filter: implemented from |
None |
Veber? Veber (GSK) filter: implemented from |
0.0 |
Egan? Egan (Pharmacia) filter: implemented from |
0.0 |
Muegge? Muegge (Bayer) filter: implemented from |
1.0 |
Bioavailability Score? Abbott Bioavailability Score: Probability of F > 10% in rat |
0.56 |
PAINS? Pan Assay Interference Structures: implemented from |
0.0 alert |
Brenk? Structural Alert: implemented from |
1.0 alert: heavy_metal |
Leadlikeness? Leadlikeness: implemented from |
No; 1 violation:MW<1.0 |
Synthetic accessibility? Synthetic accessibility score: from 1 (very easy) to 10 (very difficult) |
2.76 |
* 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.
Yield | Reaction Conditions | Operation 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). |
A102795 [1614-73-9]
Cyclohept-4-enecarboxylic acid
Similarity: 0.96
A214094 [2305-26-2]
(1R,2S)-rel-Cyclohex-4-ene-1,2-dicarboxylic acid
Similarity: 0.93
A269031 [5708-19-0]
(S)-Cyclohex-3-enecarboxylic acid
Similarity: 0.93
A670232 [5709-98-8]
(R)-Cyclohex-3-enecarboxylic acid
Similarity: 0.93
A102795 [1614-73-9]
Cyclohept-4-enecarboxylic acid
Similarity: 0.96
A214094 [2305-26-2]
(1R,2S)-rel-Cyclohex-4-ene-1,2-dicarboxylic acid
Similarity: 0.93
A269031 [5708-19-0]
(S)-Cyclohex-3-enecarboxylic acid
Similarity: 0.93
A670232 [5709-98-8]
(R)-Cyclohex-3-enecarboxylic acid
Similarity: 0.93
A102795 [1614-73-9]
Cyclohept-4-enecarboxylic acid
Similarity: 0.96
A214094 [2305-26-2]
(1R,2S)-rel-Cyclohex-4-ene-1,2-dicarboxylic acid
Similarity: 0.93
A269031 [5708-19-0]
(S)-Cyclohex-3-enecarboxylic acid
Similarity: 0.93
A670232 [5709-98-8]
(R)-Cyclohex-3-enecarboxylic acid
Similarity: 0.93