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[ CAS No. 3399-22-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 3399-22-2
Chemical Structure| 3399-22-2
Structure of 3399-22-2 * Storage: {[proInfo.prStorage]}

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Product Details of [ 3399-22-2 ]

CAS No. :3399-22-2 MDL No. :MFCD00063917
Formula : C10H16O4 Boiling Point : -
Linear Structure Formula :- InChI Key :LNGAGQAGYITKCW-UHFFFAOYSA-N
M.W : 200.23 Pubchem ID :7198
Synonyms :

Calculated chemistry of [ 3399-22-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.8
Num. rotatable bonds : 4
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 50.64
TPSA : 52.6 ?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) : -6.7 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.5
Log Po/w (XLOGP3) : 1.15
Log Po/w (WLOGP) : 1.14
Log Po/w (MLOGP) : 1.16
Log Po/w (SILICOS-IT) : 1.3
Consensus Log Po/w : 1.45

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.54
Solubility : 5.75 mg/ml ; 0.0287 mol/l
Class : Very soluble
Log S (Ali) : -1.85
Solubility : 2.83 mg/ml ; 0.0142 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.24
Solubility : 11.4 mg/ml ; 0.057 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.5

Safety of [ 3399-22-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P273 UN#:N/A
Hazard Statements:H315-H412 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 3399-22-2 ]

* 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 [ 3399-22-2 ]

[ 3399-22-2 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 3399-22-2 ]
  • [ 3236-48-4 ]
  • [ 3236-47-3 ]
  • 2
  • [ 3399-22-2 ]
  • [ 3236-48-4 ]
YieldReaction ConditionsOperation in experiment
In tetrahydrofuran; (2S)-N-methyl-1-phenylpropan-2-amine hydrate; Step 2 trans-1,4-Bis(hydroxymethyl)cyclohexane Under argon stream, a suspension of 2.96 g of lithium aluminum hydride in 100 mL of anhydrous tetrahydrofuran was treated dropwise with a solution of 3.9 g of trans-1,4-cyclohexanedicarboxylic acid dimethyl ester in anhydrous tetrahydrofuran at -20° C., and stirred for 2.5 hours. The reaction solution was combined with ice water to complete the reaction, and the insolubles were filtered off through Celite. After drying over magnesium sulfate, the residue was concentrated to obtain 2.80 g of the desirable compound.
With copper chromium; hydrogen; at 210℃; under 152940.0 Torr; To produce cyclohexane dimethanol, a fixed-bed continuous reactor as shown in Figure 1 was used. The fixed-bed continuous-reaction equipment includes a raw material storage container for storing raw materials, a pump for supplying high-pressure raw material and hydrogen, a fixed-bed continuous reactor filled with copper chromium (CuCr) catalyst, and a separator for separating cyclohexanedimethanol and hydrogen. By this fixed-bed continuous reaction equipment to use the hydrogenation the proportion of trans isomers is 20percent by mole of dimethyl 1,4-cyclohexane dicarboxylate under the conditions described in Table 1 was produced 1,4-cyclohexanedimethanol. 1,4- dimethylcyclohexanedicarboxylate in which the rate of the trans isomer was 60 mole percent was hydrogenated at the Comparative Example 1 and same condition and the cyclohexane dimethanol was produced.
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