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CAS No. : | 3123-97-5 | MDL No. : | MFCD08061147 |
Formula : | C6H10O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | NPHAVLULUWJQAS-UHFFFAOYSA-N |
M.W : | 114.14 | Pubchem ID : | 18398 |
Synonyms : |
|
Num. heavy atoms : | 8 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 0.83 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 30.17 |
TPSA : | 26.3 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) : | -6.43 cm/s |
Log Po/w (iLOGP) : | 1.59 |
Log Po/w (XLOGP3) : | 0.8 |
Log Po/w (WLOGP) : | 1.1 |
Log Po/w (MLOGP) : | 0.88 |
Log Po/w (SILICOS-IT) : | 1.69 |
Consensus Log Po/w : | 1.21 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.05 |
Solubility : | 10.1 mg/ml ; 0.0888 mol/l |
Class : | Very soluble |
Log S (Ali) : | -0.93 |
Solubility : | 13.3 mg/ml ; 0.117 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -1.32 |
Solubility : | 5.41 mg/ml ; 0.0474 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.11 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H319 | Packing Group: | N/A |
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 |
---|---|---|
75% | With aluminum (III) chloride; for 3h;Heating / reflux; | To a stirred solution of aluminum chloride (25.5 g, 191.7 mmol) in benzene (100 mL) at 0° C. was added a solution of above brown oil (7.3 g, 63.9 mmol) in 50 mL of benzene. The resulting solution was then heated to reflux 3 h. The solution was then cooled to rt, quenched slowly in 1N HCl and ice. The benzene layer was successively washed with dilute 1N HCl, water, sodium carbonate solution, dried over magnesium sulfate, and concentrated to give 4,4-dimethyl-3,4-dihydro-2H-naphthalen-1-one (8.4 g 75percent). |
With aluminum (III) chloride; at 0 - 100℃; for 3h; | AlCl3 (7 g, 52.5 mmol) was suspended into benzene (10 ml) and cooled to 0 °C. 5,5- Dimethyl-dihydro-furan-2-one (2 g, 17.5 mmol) in benzene (5 ml) was added dropwise.The ice t>ath was removed and the mixture was heated to 90-100 0C for 3 h. The reaction ( was cooled to RT and poured into a water/ice mixture. The organic layer was washed with IN HCl, H2O and sat. NaHCO3. The aqueous layers were extracted with EtOAc and the combined organic layers were dried (MgSO4), filtered and concentrated. Purified by column chromatography to give 4,4-Dimethyl-3,4-dihydro-2H-naphthalen-l-one. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
95% | With palladium 10% on activated carbon; W(OTf)6; hydrogen; at 100℃; under 760.051 Torr; for 12h; | Specific methods are as follows: propiolactone was added (0.36g, 5mmol), palladium on carbon (10%, 26.5mg, 0.025mmol, 0.5mol%) in the reactor and W (OTf)6(107.8mg, 0.1mmol, 2mol%). A hydrogen balloon connected to the top of the reactor, and the reactor was purged with hydrogen gas atmosphere. Hydrogen atmosphere at normal pressure, the reaction was stirred at 135 deg.] C after 12h, detected by gas, gamma- valerolactone complete conversion of starting material, and only n-valeric acid. The method carried out as follows completion of the hydrogenation reaction of the ring-opening reaction system separation, to obtain the desired product n-valeric acid: The reaction was completed reaction mixture was dissolved with methylene chloride, filtered to remove the palladium on carbon catalyst and W (OTf)699% yield measured propionic acid, purity of the product was 99%. NMR data for the product using the embodiment of the present invention is the NMR identified the product as follows:The specific reaction procedure and operation method were the same as in Example 27 except that the reaction temperature was changed to 100 C, the yield was 95%, and the purity of the product was 99%. The product was subjected to nuclear magnetic identification using the manner described in the present invention, and the NMR data of the product were as follows: |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
6.2 g | With sulfuric acid; In methanol; at 50℃; for 2h; | To a solution of the Compound 1 (5.13 g) and the Compound 2 (1.3 mE) in methanol (45 mE) was added dropwise concentrated sulfuric acid (350 pL), and the resulting mixture was stirred at 50° C. for 2 hours. To the reaction mixture was added a saturated aqueous solution of sodium hydrogen carbonate at room temperature to alkali1,? the mixture, and chloroform was added thereto, and the resulting mixture was stirred. The resulting organic layers were separated, then washed with saturated brine, dried, andconcentrated under reduced pressure. The resulting residues were purified by silica gel column chromatography (hexane:ethyl acetate=97:3 to 85:15) to give the Compound 3 (6.2 g) as a pale yellow liquid. 1H-NMR (CDC13) oe 1.15 (s, 6H), 1.80-1.84 (m, 2H), 2.34-2.38 (m, 2H), 3.17 (s, 3H), 3.67 (s, 3H) |
6.2 g | With sulfuric acid; In methanol; water; at 50℃; for 2h; | (1) Compound 1 (5.13 g) and Compound 2Concentrated sulfuric acid (350 muL) was added to a methanol solution (45 mL) of water (1.3 mL)Was added dropwise,And the mixture was stirred at 50 ° C. for 2 hours.At room temperature, a saturated aqueous solution of sodium bicarbonate was added to the reaction mixture to render it alkaline,Chloroform was added and stirred.After separating the organic layer,Wash with saturated brine,Dried and concentrated under reduced pressure.The residue was purified by silica gel column chromatography (hexane: ethyl acetate = 97: 3 to 85: 15)Compound 3 (6.2 g) was obtained as a pale yellow liquid. In case |
Tags: 3123-97-5 synthesis path| 3123-97-5 SDS| 3123-97-5 COA| 3123-97-5 purity| 3123-97-5 application| 3123-97-5 NMR| 3123-97-5 COA| 3123-97-5 structure
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P220 | Keep/Store away from clothing/combustible materials. |
P221 | Take any precaution to avoid mixing with combustibles |
P222 | Do not allow contact with air. |
P223 | Keep away from any possible contact with water, because of violent reaction and possible flash fire. |
P230 | Keep wetted |
P231 | Handle under inert gas. |
P232 | Protect from moisture. |
P233 | Keep container tightly closed. |
P234 | Keep only in original container. |
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H202 | Explosive; severe projection hazard |
H203 | Explosive; fire, blast or projection hazard |
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H205 | May mass explode in fire |
H220 | Extremely flammable gas |
H221 | Flammable gas |
H222 | Extremely flammable aerosol |
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H224 | Extremely flammable liquid and vapour |
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H231 | May react explosively even in the absence of air at elevated pressure and/or temperature |
H240 | Heating may cause an explosion |
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H242 | Heating may cause a fire |
H250 | Catches fire spontaneously if exposed to air |
H251 | Self-heating; may catch fire |
H252 | Self-heating in large quantities; may catch fire |
H260 | In contact with water releases flammable gases which may ignite spontaneously |
H261 | In contact with water releases flammable gas |
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Health hazards | |
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H303 | May be harmful if swallowed |
H304 | May be fatal if swallowed and enters airways |
H305 | May be harmful if swallowed and enters airways |
H310 | Fatal in contact with skin |
H311 | Toxic in contact with skin |
H312 | Harmful in contact with skin |
H313 | May be harmful in contact with skin |
H314 | Causes severe skin burns and eye damage |
H315 | Causes skin irritation |
H316 | Causes mild skin irritation |
H317 | May cause an allergic skin reaction |
H318 | Causes serious eye damage |
H319 | Causes serious eye irritation |
H320 | Causes eye irritation |
H330 | Fatal if inhaled |
H331 | Toxic if inhaled |
H332 | Harmful if inhaled |
H333 | May be harmful if inhaled |
H334 | May cause allergy or asthma symptoms or breathing difficulties if inhaled |
H335 | May cause respiratory irritation |
H336 | May cause drowsiness or dizziness |
H340 | May cause genetic defects |
H341 | Suspected of causing genetic defects |
H350 | May cause cancer |
H351 | Suspected of causing cancer |
H360 | May damage fertility or the unborn child |
H361 | Suspected of damaging fertility or the unborn child |
H361d | Suspected of damaging the unborn child |
H362 | May cause harm to breast-fed children |
H370 | Causes damage to organs |
H371 | May cause damage to organs |
H372 | Causes damage to organs through prolonged or repeated exposure |
H373 | May cause damage to organs through prolonged or repeated exposure |
Environmental hazards | |
Code | Phrase |
H400 | Very toxic to aquatic life |
H401 | Toxic to aquatic life |
H402 | Harmful to aquatic life |
H410 | Very toxic to aquatic life with long-lasting effects |
H411 | Toxic to aquatic life with long-lasting effects |
H412 | Harmful to aquatic life with long-lasting effects |
H413 | May cause long-lasting harmful effects to aquatic life |
H420 | Harms public health and the environment by destroying ozone in the upper atmosphere |
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