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[ CAS No. 3123-97-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 3123-97-5
Chemical Structure| 3123-97-5
Structure of 3123-97-5 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 3123-97-5 ]

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Product Details of [ 3123-97-5 ]

CAS No. :3123-97-5 MDL No. :MFCD08061147
Formula : C6H10O2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :NPHAVLULUWJQAS-UHFFFAOYSA-N
M.W : 114.14 Pubchem ID :18398
Synonyms :

Calculated chemistry of [ 3123-97-5 ]      Expand+

Physicochemical Properties

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 ?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) : -6.43 cm/s

Lipophilicity

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

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

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

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.11

Safety of [ 3123-97-5 ]

Signal Word:Warning Class:
Precautionary Statements:P305+P351+P338 UN#:
Hazard Statements:H302-H319 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 3123-97-5 ]

* 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 [ 3123-97-5 ]

[ 3123-97-5 ] Synthesis Path-Downstream   1~14

  • 1
  • [ 3123-97-5 ]
  • [ 553-90-2 ]
  • [ 91101-02-9 ]
  • 3
  • [ 3123-97-5 ]
  • [ 64-17-5 ]
  • [ 343863-66-1 ]
  • 5
  • [ 3123-97-5 ]
  • [ 71-43-2 ]
  • [ 2979-69-3 ]
YieldReaction ConditionsOperation 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.
  • 6
  • [ 3123-97-5 ]
  • [ 71-43-2 ]
  • [ 4408-55-3 ]
  • 7
  • [ 3123-97-5 ]
  • [ 7391-53-9 ]
  • 5,5,5',5'-tetramethyl-tetrahydro-[2,3']bifuryliden-2'-one [ No CAS ]
  • 8
  • [ 3123-97-5 ]
  • [ 646-07-1 ]
YieldReaction ConditionsOperation 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:
  • 10
  • [ 3123-97-5 ]
  • 4-bromo-4-methyl-valeric acid [ No CAS ]
  • 11
  • [ 3123-97-5 ]
  • [ 343863-66-1 ]
  • 12
  • [ 917-64-6 ]
  • [ 3063-69-2 ]
  • [ 3123-97-5 ]
  • 13
  • [ 79-91-4 ]
  • [ 3123-97-5 ]
  • [ 504-85-8 ]
  • [ 584-27-0 ]
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