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[ CAS No. 652-67-5 ] {[proInfo.proName]}

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Chemical Structure| 652-67-5
Chemical Structure| 652-67-5
Structure of 652-67-5 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 652-67-5 ]

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Product Details of [ 652-67-5 ]

CAS No. :652-67-5 MDL No. :MFCD00064827
Formula : C6H10O4 Boiling Point : -
Linear Structure Formula :HOCHCH2OCHCHOCH2CHOH InChI Key :KLDXJTOLSGUMSJ-JGWLITMVSA-N
M.W : 146.14 Pubchem ID :12597
Synonyms :
D-Isosorbide;Dianhydro-D-glucitol;Isobide;Ismotic;Hydronol;Devicoran;NSC 40725;(+)-D-Isosorbide;1,4:3,6-dianhydro-D-Sorbitol
Chemical Name :(3R,3aR,6S,6aR)-Hexahydrofuro[3,2-b]furan-3,6-diol

Calculated chemistry of [ 652-67-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 31.22
TPSA : 58.92 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -8.15 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.27
Log Po/w (XLOGP3) : -1.35
Log Po/w (WLOGP) : -1.49
Log Po/w (MLOGP) : -1.52
Log Po/w (SILICOS-IT) : -0.4
Consensus Log Po/w : -0.7

Druglikeness

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

Water Solubility

Log S (ESOL) : 0.1
Solubility : 186.0 mg/ml ; 1.27 mol/l
Class : Highly soluble
Log S (Ali) : 0.61
Solubility : 599.0 mg/ml ; 4.1 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : 1.07
Solubility : 1730.0 mg/ml ; 11.8 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.38

Safety of [ 652-67-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 652-67-5 ]

* 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 [ 652-67-5 ]

[ 652-67-5 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 50-70-4 ]
  • [ 109-99-9 ]
  • [ 142-68-7 ]
  • [ 96-47-9 ]
  • [ 1003-38-9 ]
  • [ 67-56-1 ]
  • [ 71-23-8 ]
  • [ 1120-72-5 ]
  • [ 1757-42-2 ]
  • [ 57-55-6 ]
  • [ 64-17-5 ]
  • [ 623-37-0 ]
  • [ 105-30-6 ]
  • [ 687-47-8 ]
  • [ 71-41-0 ]
  • [ 692-45-5 ]
  • [ 591-78-6 ]
  • [ 589-38-8 ]
  • [ 108-21-4 ]
  • [ 3142-66-3 ]
  • [ 64-19-7 ]
  • [ 123-38-6 ]
  • [ 107-87-9 ]
  • [ 802294-64-0 ]
  • [ 5077-67-8 ]
  • [ 110-13-4 ]
  • [ 67-63-0 ]
  • [ 67-64-1 ]
  • [ 56-81-5 ]
  • [ 96-22-0 ]
  • [ 79-31-2 ]
  • [ 78-93-3 ]
  • [ 78-92-2 ]
  • [ 142-62-1 ]
  • [ 652-67-5 ]
  • [ 107-92-6 ]
  • [ 513-85-9 ]
  • [ 111-27-3 ]
  • [ 109-52-4 ]
YieldReaction ConditionsOperation in experiment
platinum on carbon; In water; for 3h;Direct aqueous phase reforming; Direct aqueous phase reforming (APR) experiments were conducted in 100-ml stirred reactors with draft-tube gas-induction impeller (Parr Series 4590). Reaction tests for direct bio-based feedstock aqueous phase reforming (APR) entailed filling the reactor with 60-grams of solvent (deionized water, or a mixture of DI water and isopropanol (IPA), and 3-3.5 grams of bio-based feedstock comprising biomass (bagasse, or pine sawdust)). One (1) gram of acetic acid was optionally charged to facilitate biomass hydrolysis.[0098] Bagasse was milled via a 1-mm grate. Dry, debarked Loblolly pine was ground via blender (Thomas Scientific of Swedesboro, NJ) and sieved to less than 30 mesh. Dry solids fraction was determined by vacuum drying at 80 °C to 82 °C. One gram of aqueous phase reforming catalyst (reduced 5percent Pt/C catalyst at 50percent moisture, or powdered 1.9percent Pt/A1203) was charged to the reactor, which was charged with 4200 kPa of hydrogen or nitrogen. To minimize degradation of hydrolysate to heavy ends, each reactor was typically heated with a staged temperature sequence of one hour at, 160 °C, 190 °C, 225 °C, and finally 250 °C, before leaving overnight at the final setpoint.[0099] Comparison tests were also conducted with glucose or sorbitol fed directly to the reaction in place of biomass, to simulate and quantify conversion of model hydrolysate to APR intermediates. Glucose is one of the sugars readily leached from biomass in hot water, while sorbitol is readily formed via hydrogenation of glucose, where platinum or other catalysts capable of hydrogenation are present.[00100] A batch reaction time of 20 hours under these conditions corresponds to a weight hourly space velocity (g-feed/g-catalyst/h) of about 3, for a comparable continuous flow reactor. A 0.5-micron sintered metal filter attached to a dip tube allowed liquid samples to be taken throughout the course of reaction, without loss of biomass or catalyst. Samples were analyzed by an HPLC method based on combined size and ion exclusionchromatography, to determine unreacted sorbitol, and amount of C3 and smaller polyols formed: glycerol (Gly), ethylene glycol (EG), and 1,2-propylene glycol (PG). Additional GC analysis via a moderate polarity DB-5 column were conducted to assess formation of C6 and lighter oxygenates (e.g., ketones, aldehydes, alcohols), as well as alkane and alkene products. A separate GC equipped with thermal conductivity and flame ionization (FID) detectors for refinery gas analysis, were used for detection of H2, C02, and light alkanes C1-C5. GC-mass spec was used to characterize select APR reaction product mixtures. Examples 1-3[00101] Batch APR reactions with sugar cane bagasse as biomass feed, and with a comparison of 25percent sorbitol as feed, were performed as described above. 1.7percent acetic acid was added to simulate catalysis of hydrolysis by recycle acid. Products formed from this concentration of acetic acid were subtracted from total product formation, to calculate the net production of liquid fuels from bagasse. This result shown in Table 1 shows the critical importance of concerted APR reaction with hydrolysis of biomass. In the absence of concerted aqueous phase reforming, the hydrolysate undergoes irreversible degradation (presumably to heavy ends), and cannot be reverted to liquid fuels upon subsequent APR and condensation. Converted reaction may be effected by direct inclusion of APR catalyst in the hydrolysis reactor, or via a pump around loop to recirculate liquid between a biomass contactor, and an APR catalytic reactor. Table 1: Direct APR of Biomass
  • 2
  • [ 22280-60-0 ]
  • [ 652-67-5 ]
  • 2,5-bis(6-methyl-4-nitro-2-pyridyloxy)-1,4:3,6-dianhydro-D-sorbitol [ No CAS ]
YieldReaction ConditionsOperation in experiment
71% With 15-crown-5; sodium hydrogencarbonate; at 120℃; under 760.051 Torr; for 4h;Inert atmosphere; Under normal temperature and pressure, 100 mmol of isosorbide, 205 mmol of <strong>[22280-60-0]2-chloro-5-nitro-6-methylpyridine</strong>,5mmol 15-crown-5 and 225mmol sodium bicarbonate after grinding evenly transferred to a 50mL three-necked flask; under mechanical stirring and nitrogenUnder the protection, the temperature was slowly raised to 120 ° C., the reaction was cooled to 50 ° C. after 4 hours, and 1.05 mol of ethanol was added; the solution was cooled to room temperatureAfter pouring into 250mL of deionized water, pale yellow flocculent solid was precipitated, suction filtered, washed with deionized water 4 times, at 80 under vacuumAfter drying for 10 hours, the ethanol was recrystallized to obtain 71 mmol of light yellow dinitro compound in 71percent yield
  • 3
  • [ 22280-60-0 ]
  • [ 652-67-5 ]
  • C18H22N4O4 [ No CAS ]
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