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[ CAS No. 87-79-6 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 87-79-6
Chemical Structure| 87-79-6
Structure of 87-79-6 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 87-79-6 ]

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Product Details of [ 87-79-6 ]

CAS No. :87-79-6 MDL No. :MFCD00151097
Formula : C6H12O6 Boiling Point : No data available
Linear Structure Formula :- InChI Key :BJHIKXHVCXFQLS-OTWZMJIISA-N
M.W : 180.16 Pubchem ID :6904
Synonyms :
Chemical Name :(3S,4R,5S)-1,3,4,5,6-Pentahydroxyhexan-2-one

Calculated chemistry of [ 87-79-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.83
Num. rotatable bonds : 5
Num. H-bond acceptors : 6.0
Num. H-bond donors : 5.0
Molar Refractivity : 36.96
TPSA : 118.22 ?2

Pharmacokinetics

GI absorption : Low
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) : -9.7 cm/s

Lipophilicity

Log Po/w (iLOGP) : -0.58
Log Po/w (XLOGP3) : -3.24
Log Po/w (WLOGP) : -3.38
Log Po/w (MLOGP) : -2.91
Log Po/w (SILICOS-IT) : -1.59
Consensus Log Po/w : -2.34

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : 1.41
Solubility : 4680.0 mg/ml ; 26.0 mol/l
Class : Highly soluble
Log S (Ali) : 1.33
Solubility : 3840.0 mg/ml ; 21.3 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : 2.09
Solubility : 22300.0 mg/ml ; 124.0 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.13

Safety of [ 87-79-6 ]

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

Application In Synthesis of [ 87-79-6 ]

* 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 [ 87-79-6 ]

[ 87-79-6 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 87-79-6 ]
  • [ 497-09-6 ]
  • 2
  • [ 497-09-6 ]
  • [ 96-26-4 ]
  • [ 87-79-6 ]
  • 3
  • magnesium glycerol phosphate [ No CAS ]
  • [ 497-09-6 ]
  • [ 87-79-6 ]
YieldReaction ConditionsOperation in experiment
54% With FAD; Staphylococcus carnosus D-fructose 1,6-bisphosphate aldolase; Streptococcus pneumonia glycerol phosphate oxidase; In water-d2; at 30℃; for 22h;pH 7;Enzymatic reaction; General procedure: To a solution of DL-glycerol 3-phosphate magnesium salt (548.78 mg, 2.4 mmol) in 6.86 mL ddH2O was added <strong>[497-09-6]D-glyceraldehyde</strong> (or L-glyceraldehyde) (2 mL, 0.5 M, 1.0 mmol) at pH 7.0, glycerol phosphate oxidase saturated with FAD (final concentration 0.2 mg/mL), catalase (1000 U, 1.18 muL) and aldolase (final concentration 0.5 mg/mL). ddH2O was added to bring the total volume to 10 mL if necessary. The reaction mixture was shaken at 30 °C for 22 h and the reaction was monitored by TLC (developed by nBuOH/AcOH/H2O 2/1/1 (v/v/v) and stained with anisaldehyde sugar stain). The pH was then adjusted to pH ~5 with 6 N HCl and 11 muL acid phosphatase (18 U) was added and the mixture was shaken at 37 °C for 24 h. After cooling to rt., the pH was adjusted to 7.0 with 1 N NaOH and the mixture was diluted with methanol. The solution was filtered through Celite and washed with methanol. The filtrate was concentrated under reduced pressure and the residue was purified by silica gel column chromatography (EtOAc/iPrOH/H2O 9/3/1 (v/v/v)) to afford a pale yellow syrup which was further purified by Bio gel P-2 column. The mixture of monosaccharides could be isolated by Ca2+ exchange resin column. The purification process using P-2 column or Ca2+ exchange resin column was performed with the same procedure we previously used.
28% To a solution of DL-glycerol 3-phosphate magnesium salt (548.78 mg, 2.4 mmol) in 6.86 mL ddH2O were added <strong>[497-09-6]D-glyceraldehyde</strong> (or L-glyceraldehyde) (2 mL, 0.5 M, 1.0 mmol) at pH 7.0, glycerol phosphate oxidase (70 U, 2 mg), catalase (1000 U, 1.18 muL), and FruAS.car (final concentration 0.5 mg/mL). ddH2O was added to bring the total volume to 10 mL if necessary. The mixture was shaken at rt for 22 h and the reaction was monitored by TLC (developed by nBuOH/AcOH/H2O: 2/1/1 (v/v/v) and stained with anisaldehyde sugar stain). The pH was then adjusted to pH .similar.5 with 6 M HCl and 11 muL acid phosphatase (18 U) was added and the mixture was shaken at 37 °C for 24 h. After cooling to rt, the pH was adjusted to 7.0 with 1 M NaOH and the mixture was diluted with methanol. The solution was filtered through Celite and washed with methanol. The filtrate was concentrated under reduced pressure and the residue was purified by silica gel column chromatography (EtOAc/iPrOH/H2O: 9/3/1 (v/v/v)) to afford a pale yellow syrup which was further purified by Bio gel P-2 column. After purification, 108 mg d-fructose (60percent yield based on d-glyceraldehyde) and 50.9 mg l-sorbose (28percent yield based on l-glyceraldehyde) were obtained, respectively.
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