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[ CAS No. 921-60-8 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 921-60-8
Chemical Structure| 921-60-8
Structure of 921-60-8 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 921-60-8 ]

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Product Details of [ 921-60-8 ]

CAS No. :921-60-8 MDL No. :MFCD00148913
Formula : C6H12O6 Boiling Point : -
Linear Structure Formula :- InChI Key :GZCGUPFRVQAUEE-VANKVMQKSA-N
M.W : 180.16 Pubchem ID :10954115
Synonyms :
Chemical Name :(2S,3R,4S,5S)-2,3,4,5,6-pentahydroxyhexanal

Calculated chemistry of [ 921-60-8 ]      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 : 36.97
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) : -9.49 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.18
Log Po/w (XLOGP3) : -2.94
Log Po/w (WLOGP) : -3.38
Log Po/w (MLOGP) : -2.91
Log Po/w (SILICOS-IT) : -1.6
Consensus Log Po/w : -2.13

Druglikeness

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

Water Solubility

Log S (ESOL) : 1.23
Solubility : 3030.0 mg/ml ; 16.8 mol/l
Class : Highly soluble
Log S (Ali) : 1.02
Solubility : 1870.0 mg/ml ; 10.4 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : 2.45
Solubility : 50500.0 mg/ml ; 281.0 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.31

Safety of [ 921-60-8 ]

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 [ 921-60-8 ]

* 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 [ 921-60-8 ]

[ 921-60-8 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 1500092-25-0 ]
  • [ 50-69-1 ]
  • [ 24259-59-4 ]
  • [ 50-99-7 ]
  • [ 921-60-8 ]
YieldReaction ConditionsOperation in experiment
With trifluoroacetic acid; In water; at 120℃; for 4h; Compound 1 (about 4 mg) was added into a solution of water (1 mL) and 2N aqueous CF3COOH(2 mL), heated to 120°C under reflux conditions for 4 h. The mixture was diluted with water (2 mL) and then extracted with EtOAc (3 ￡2 mL). The combined organic phase was washed with brine and evaporated to dryness to afford the aglycones. The aqueous phase was concentrated. Then dry pyridine (1 mL) and L-cysteine methyl ester hydrochloride (2 mg) were added into the residue. Each mixture was reacted at 60°C for 1 h, and 0.5mL of (trimethylsilyl) imidazole dissolved in H2O was added, followed by heating to dryness at 60°C for 2 h. Each dried reactant was extracted with n-hexane (3 ￡ 1 mL) and H2O (1 mL, each). The n-hexane fraction was subjected to GC (column: Rtx-1, 0.25mm i.d. 0.25 mm, length 30 m). The conditions of GC were flame ionization detector; column temperature 100?180°C (10°C min?1)and 180?230°C (3°C min21); injector temperature 250°C; detector temperature 300°C and the carrier gas (N2, 0.8mLmin21). Under these conditions, these sugars of each reactants were identified by comparison with authentic samples: tR (min) 7.56 (D-ribose), 7.85 (L-ribose), 10.49 (D-glucose) and 11.10 (L-glucose).
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Technical Information

? Acyl Group Substitution ? Alkyl Halide Occurrence ? Appel Reaction ? Barbier Coupling Reaction ? Baylis-Hillman Reaction ? Bouveault-Blanc Reduction ? Bucherer-Bergs Reaction ? Buchwald-Hartwig C-N Bond and C-O Bond Formation Reactions ? Catalytic Hydrogenation ? Chugaev Reaction ? Clemmensen Reduction ? Complex Metal Hydride Reductions ? Corey-Chaykovsky Reaction ? Corey-Fuchs Reaction ? Corey-Kim Oxidation ? Dess-Martin Oxidation ? Ester Cleavage ? Fischer Indole Synthesis ? General Reactivity ? Grignard Reaction ? Hantzsch Dihydropyridine Synthesis ? Heat of Combustion ? Henry Nitroaldol Reaction ? Hiyama Cross-Coupling Reaction ? Horner-Wadsworth-Emmons Reaction ? Hydride Reductions ? Jones Oxidation ? Julia-Kocienski Olefination ? Kinetics of Alkyl Halides ? Knoevenagel Condensation ? Kumada Cross-Coupling Reaction ? Leuckart-Wallach Reaction ? Martin's Sulfurane Dehydrating Reagent ? McMurry Coupling ? Meerwein-Ponndorf-Verley Reduction ? Mitsunobu Reaction ? Moffatt Oxidation ? Mukaiyama Aldol Reaction ? Nozaki-Hiyama-Kishi Reaction ? Nucleophilicity of Organophosphorus Compounds ? Organophosphorus Compounds as Reducing Agents ? Oxidation of Alcohols by DMSO ? Oxidation States of Organophosphorus Compounds ? Passerini Reaction ? Paternò-Büchi Reaction ? Petasis Reaction ? Pictet-Spengler Tetrahydroisoquinoline Synthesis ? Preparation of Alcohols ? Preparation of Aldehydes and Ketones ? Preparation of Amines ? Prins Reaction ? Reactions of Alcohols ? Reactions of Aldehydes and Ketones ? Reactions of Alkyl Halides with Reducing Metals ? Reactions of Amines ? Reactions of Dihalides ? Reactions of Phosphorus and Sulfur Ylides ? Reactions with Organometallic Reagents ? Reformatsky Reaction ? Ritter Reaction ? Schlosser Modification of the Wittig Reaction ? Schmidt Reaction ? Sharpless Olefin Synthesis ? Specialized Acylation Reagents-Carbodiimides and Related Reagents ? Stetter Reaction ? Stille Coupling ? Stobbe Condensation ? Substitution and Elimination Reactions of Alkyl Halides ? Suzuki Coupling ? Swern Oxidation ? Tebbe Olefination ? Ugi Reaction ? Wittig Reaction ? Wolff-Kishner Reduction
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