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[ CAS No. 32634-68-7 ] {[proInfo.proName]}

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Chemical Structure| 32634-68-7
Chemical Structure| 32634-68-7
Structure of 32634-68-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 32634-68-7 ]

CAS No. :32634-68-7 MDL No. :MFCD00008552
Formula : C20H18O8 Boiling Point : -
Linear Structure Formula :- InChI Key :CMIBUZBMZCBCAT-HOTGVXAUSA-N
M.W : 386.35 Pubchem ID :263211
Synonyms :

Calculated chemistry of [ 32634-68-7 ]

Physicochemical Properties

Num. heavy atoms : 28
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.2
Num. rotatable bonds : 9
Num. H-bond acceptors : 8.0
Num. H-bond donors : 2.0
Molar Refractivity : 96.42
TPSA : 127.2 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.31 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.96
Log Po/w (XLOGP3) : 3.31
Log Po/w (WLOGP) : 2.22
Log Po/w (MLOGP) : 2.38
Log Po/w (SILICOS-IT) : 2.51
Consensus Log Po/w : 2.48

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -4.04
Solubility : 0.0349 mg/ml ; 0.0000904 mol/l
Class : Moderately soluble
Log S (Ali) : -5.66
Solubility : 0.000851 mg/ml ; 0.0000022 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -3.85
Solubility : 0.0552 mg/ml ; 0.000143 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 3.6

Safety of [ 32634-68-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 32634-68-7 ]

* 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.

  • Upstream synthesis route of [ 32634-68-7 ]
  • Downstream synthetic route of [ 32634-68-7 ]

[ 32634-68-7 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 72842-25-2 ]
  • [ 32634-68-7 ]
YieldReaction ConditionsOperation in experiment
374.4g With water In toluene for 5 h; Reflux; Large scale Taking d-tartaric acid 150g, toluene 200 ml of the 1000 ml three-neck bottle, added under stirring 1.5g copper sulfate, methylbenzoyl chloride to begin dropping 330g, 3 hours drop end, to continue reaction 6 hours, discharging to centrifuge, shall then d-p-methyldibenzoyl tartaric anhydride 495.4g, will in 2000 ml three-neck bottle, adding water and toluene all 495.4g, heated up to reflow, holding 5 hours, cooling to normal temperature discharge, shall then d-p-methyldibenzoyl tartaric acid 374.4 g. The embodiment of thed d-p-methyldibenzoyl tartaric acid for TEM test, test structure as shown in Figure 1, can be known from the graph, the finished d-p-methyldibenzoyl tartaric acid content is purity 99.61percent, total yield of 96.6percent.
Reference: [1] Patent: CN104447338, 2016, B, . Location in patent: Paragraph 0034-0036
  • 2
  • [ 339546-21-3 ]
  • [ 339546-20-2 ]
  • [ 32634-68-7 ]
YieldReaction ConditionsOperation in experiment
99 % ee With sodium hydroxide In water at 20 - 30℃; for 1 h; Comparative Example 2
A 2-liter three-neck flask equipped with a stirrer, Dimroth condenser and thermometer was charged with 220.4 g of the diastereomer salt obtained in Example 4 {60.4 g (0.39 mole) of (R)-2-cyclopropylaminocyclohexanol and 150.2 g (0.39 mole) of di-p-toluoyl-D-tartaric acid} and 513 ml of water, and the mixture was stirred at 20 to 30°C. Then, 157 g (0.79 mole) of 20percent sodium hydroxide aqueous solution was added dropwise, taking about 1 hour, to cause salt dissociation.
The aqueous solution was extracted with 600 g of toluene 3 times, but the recovery rate of (R)-2-cyclopropylaminocyclohexanol was as low as 56percent.
The water layer as extraction residue was adjusted to lower than pH 1 using 95percent sulfuric acid, and the crystals precipitated were collected by filtration.
The chemical purity of di-p-toluoyl-D-tartaric acid was about 93percent, and it contained p-toluic acid produced by hydrolysis.; Comparative Example 2; A 2-liter three-neck flask equipped with a stirrer, Dimroth condenser and thermometer was charged with 220.4 g of the diastereomer salt obtained in Example 4 {60.4 g (0.39 mole) of (R)-2-cyclopropylaminocyclohexanol and 150.2 g (0.39 mole) of di-p-toluoyl-D-tartaric acid} and 513 ml of water, and the mixture was stirred at 20 to 30°C. Then, 157 g (0.79 mole) of 20percent sodium hydroxide aqueous solution was added dropwise, taking about 1 hour, to cause salt dissociation. The aqueous solution was extracted with 600 g of toluene 3 times, but the recovery rate of (R)-2-cyclopropylaminocyclohexanol was as low as 56percent. The water layer as extraction residue was adjusted to lower than pH 1 using 95percent sulfuric acid, and the crystals precipitated were collected by filtration. The chemical purity of di-p-toluoyl-D-tartaric acid was about 93percent, and it contained p-toluic acid produced by hydrolysis.
Reference: [1] Patent: EP1586551, 2005, A1, . Location in patent: Page/Page column 8-9
  • 3
  • [ 32634-66-5 ]
  • [ 32634-66-5 ]
  • [ 32634-68-7 ]
Reference: [1] Chemistry - A European Journal, 2018, vol. 24, # 30, p. 7601 - 7604
  • 4
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Reference: [1] Journal of the Chemical Society, 1957, p. 1926
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