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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+ |
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CAS No. : | 18719-24-9 | MDL No. : | MFCD02258724 |
Formula : | C8H14O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | OZYYQTRHHXLTKX-UHFFFAOYSA-N |
M.W : | 142.20 | Pubchem ID : | 543977 |
Synonyms : |
|
Num. heavy atoms : | 10 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 0.62 |
Num. rotatable bonds : | 6 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 41.87 |
TPSA : | 37.3 Ų |
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) : | -5.58 cm/s |
Log Po/w (iLOGP) : | 1.9 |
Log Po/w (XLOGP3) : | 2.24 |
Log Po/w (WLOGP) : | 2.21 |
Log Po/w (MLOGP) : | 1.85 |
Log Po/w (SILICOS-IT) : | 1.76 |
Consensus Log Po/w : | 1.99 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.56 |
Log S (ESOL) : | -1.74 |
Solubility : | 2.61 mg/ml ; 0.0183 mol/l |
Class : | Very soluble |
Log S (Ali) : | -2.66 |
Solubility : | 0.312 mg/ml ; 0.00219 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -1.7 |
Solubility : | 2.85 mg/ml ; 0.02 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.59 |
Signal Word: | Danger | Class: | 8 |
Precautionary Statements: | P264-P270-P273-P280-P301+P312+P330-P301+P330+P331-P303+P361+P353-P304+P340+P310-P305+P351+P338+P310-P363-P391-P405-P501 | UN#: | 3265 |
Hazard Statements: | H302-H314-H400 | Packing Group: | Ⅲ |
GHS Pictogram: |
* 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 |
---|---|---|
92% | With hydrogen bromide; dibenzoyl peroxide In water; toluene | (i) A 1,000-ml three-necked flask equipped with hydrogen bromide inlet, thermometer and stirrer was charged with 100 g (0.7 mole) of 7-octenoic acid obtained in (2) above, 1 g of benzoyl peroxide and 600 ml of toluene. While maintaining the inside temperature at 5° C., hydrogen bromide was introduced with stirring at a rate of 20 liters per hour over 2 hours. The liquid reaction mixture was then washed with 100 ml of 0.1N aqueous sodium thiosulfate solution and 100 ml of water and then the toluene was distilled off. The residue was recrystallized from petroleum ether to give 143.6 g of 8-bromocaprylic acid (m.p. 35°-37° C.). The yield was thus 92percent based on the charged 7-octenoic acid. |
[ 1614-73-9 ]
Cyclohept-4-enecarboxylic acid
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