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[ CAS No. 80-69-3 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 80-69-3
Chemical Structure| 80-69-3
Chemical Structure| 80-69-3
Structure of 80-69-3 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 80-69-3 ]

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Alternatived Products of [ 80-69-3 ]

Product Details of [ 80-69-3 ]

CAS No. :80-69-3 MDL No. :MFCD00004237
Formula : C3H4O5 Boiling Point : -
Linear Structure Formula :- InChI Key :ROBFUDYVXSDBQM-UHFFFAOYSA-N
M.W : 120.06 Pubchem ID :45
Synonyms :

Calculated chemistry of [ 80-69-3 ]

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.33
Num. rotatable bonds : 2
Num. H-bond acceptors : 5.0
Num. H-bond donors : 3.0
Molar Refractivity : 21.24
TPSA : 94.83 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) : -7.79 cm/s

Lipophilicity

Log Po/w (iLOGP) : -0.21
Log Po/w (XLOGP3) : -1.07
Log Po/w (WLOGP) : -1.48
Log Po/w (MLOGP) : -1.82
Log Po/w (SILICOS-IT) : -1.47
Consensus Log Po/w : -1.21

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : 0.22
Solubility : 200.0 mg/ml ; 1.67 mol/l
Class : Highly soluble
Log S (Ali) : -0.43
Solubility : 44.4 mg/ml ; 0.37 mol/l
Class : Very soluble
Log S (SILICOS-IT) : 1.95
Solubility : 10700.0 mg/ml ; 88.7 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.31

Safety of [ 80-69-3 ]

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 [ 80-69-3 ]

* 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 [ 80-69-3 ]

[ 80-69-3 ] Synthesis Path-Downstream   1~88

  • 1
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  • [ 80-69-3 ]
  • 7
  • ethyl 3,3,3-trichloro-2-hydroxypropanoate [ No CAS ]
  • furan-2,3,5(4H)-trione pyridine (1:1) [ No CAS ]
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  • [ 80-69-3 ]
  • 8
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YieldReaction ConditionsOperation in experiment
72.4% With oxygen; In water; at 25℃; for 5h; 50 mL of 300 mmol/L glycerin aqueous solution and Pt-based catalyst (glycerol/Pt molar ratio of 100) were added to the reactor, stirred, and O2 (10 mL/min) was passed at room temperature (25 C) for oxidation for 5 hours. . After the catalyst was separated by centrifugation, the supernatant was quantitatively analyzed. The conversion of glycerol was 94.2%, and the yield of propanol was 72.4%.
58.5% With oxygen; In water; at 60℃; for 6h; Add 50 mL of a 300 mmol / L glycerol aqueous solution and a certain amount of Pt-based catalyst (the molar ratio of glycerol / Pt is 1000) to the reactor, stir, and pass O2 (50 mL / min) at room temperature (60 C) for oxidation reaction for 6 hours.After the catalyst was separated by centrifugation, the supernatant was subjected to quantitative analysis. The glycerol conversion was 92.3%, and the yield of Tartronic acid was 58.5%.
With oxygen; sodium hydroxide; In water; at 80℃; under 2250.23 Torr; for 9h;Green chemistry; The reaction vessel was a 10 ml polytetrafluoroethylene lined autoclave,0.23 g Glycerol, 0.8 g Na0H,7.62 mg of water was added to the kettle,0.35 g Pt / H0 (Pt2 wt%) as a catalyst,After the program is warmed to 80 C,Add 0.3MPaoxygen,Reaction for 9 hours,During the reaction, oxygen is continuously added,Ensure that the reaction is carried out at constant temperature and pressure. The reaction product was centrifuged and the supernatant was removed and analyzed by HPLC. The results are shown in Table 1.
  • 25
  • [ 50-00-0 ]
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  • [ 74-89-5 ]
  • hydroxy-methylaminomethyl-malonic acid [ No CAS ]
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  • [ 151-50-8 ]
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  • 28
  • [ 80-69-3 ]
  • [ 74-88-4 ]
  • tetramethyl (1,2-dimethoxy)-1,1,2,2-ethanetetracarboxylate [ No CAS ]
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  • [ 463-51-4 ]
  • [ 80-69-3 ]
  • [ 61958-52-9 ]
  • 31
  • [ 73981-15-4 ]
  • [ 80-69-3 ]
  • 32
  • [ 80-69-3 ]
  • [ 7400-08-0 ]
  • (E)-p-coumaroyltartronic acid [ No CAS ]
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  • 35
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  • 36
  • [ 7270-63-5 ]
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  • [ 141-82-2 ]
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  • [ 702-45-4 ]
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  • [ 141-82-2 ]
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  • 42
  • [ 80-69-3 ]
  • [ 473-90-5 ]
  • [ 90350-91-7 ]
  • 2-(Dicarboxy-hydroxy-methylperoxy)-2-hydroxy-malonic acid [ No CAS ]
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  • [ 473-90-5 ]
  • [ 4378-76-1 ]
  • [ 3247-02-7 ]
  • peroxymalonyl radical [ No CAS ]
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  • [ 80-69-3 ]
  • [ 124-38-9 ]
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  • [ 133-37-9 ]
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  • [ 97-30-3 ]
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  • 52
  • [ 80-69-3 ]
  • [ 100-39-0 ]
  • [ 207497-42-5 ]
  • 53
  • [ 56-81-5 ]
  • alkaline chamaeleon [ No CAS ]
  • [ 64-18-6 ]
  • [ 80-69-3 ]
  • [ 124-38-9 ]
  • [ 144-62-7 ]
YieldReaction ConditionsOperation in experiment
Examples of suitable alpha hydroxy acids include but are not limited to: ... alpha hydroxyoctadecanoic acid alpha hydroxyoctaeicosanoic acid; dihydroxybutanedioic acid (tartaric acid) 2-hydroxybutanedioic acid (malic acid) 2-hydroxy propanedioic acid 2-hydroxy hexanedioic acid 2-hydroxy octanedioic acid 2-hydroxy decanedioic acid ...
Particularly preferred are the esters of the following hydroxyacids: ... gamma-hydroxybutyric acid alpha-hydroxyisocaproic acid alpha-hydroxyisovaleric acid malic acid, and tartronic acid.
Particularly preferred are the esters of the following hydroxyacids: ... alpha - hydroxyisovalenic acid malic acid, and tartronic acid.
  • 61
  • [ 7647-01-0 ]
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  • 62
  • cellulose nitrate [ No CAS ]
  • [ 80-69-3 ]
  • 63
  • [ 14064-10-9 ]
  • concentrated aqueous KOH-solution [ No CAS ]
  • [ 80-69-3 ]
  • 64
  • cyanogen bromidacetic acid [ No CAS ]
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  • 65
  • dipotassium-salt of/the/ benzyloxymalonic acid [ No CAS ]
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  • disodium-salt of/the/ benzyloxymalonic acid [ No CAS ]
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  • disodium-salt of/the/ mesoxalic acid [ No CAS ]
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  • mercury (I)-salt of/the/ dioxymaleic acid [ No CAS ]
  • [ 80-69-3 ]
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  • nitrotartaric acid [ No CAS ]
  • [ 80-69-3 ]
  • 70
  • sodium salt of/the/ dioxysuccinate [ No CAS ]
  • [ 80-69-3 ]
  • 71
  • tartaric acid-dinitrate [ No CAS ]
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  • 73
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  • ammoniacal copper sulfite [ No CAS ]
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  • 74
  • [ 80-69-3 ]
  • [ 7722-84-1 ]
  • ferro salt [ No CAS ]
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  • 75
  • [ 50-00-0 ]
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  • aminomethyl-hydroxy-malonic acid [ No CAS ]
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  • [ 67-56-1 ]
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  • Ag2O [ No CAS ]
  • tetramethyl (1,2-dimethoxy)-1,1,2,2-ethanetetracarboxylate [ No CAS ]
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  • silver oxide [ No CAS ]
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  • alkali [ No CAS ]
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  • alkali [ No CAS ]
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  • 83
  • [ 815-53-2 ]
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  • alkali [ No CAS ]
  • [ 80-69-3 ]
  • 84
  • [ 600-35-1 ]
  • aq. barium hydroxide solution [ No CAS ]
  • [ 80-69-3 ]
  • 85
  • bromo-cyano-acetic acid [ No CAS ]
  • KOH-solution [ No CAS ]
  • [ 80-69-3 ]
  • 88
  • ethyl 3,3,3-trichloro-2-hydroxypropanoate [ No CAS ]
  • aq. barium hydroxide solution [ No CAS ]
  • [ 79-43-6 ]
  • [ 80-69-3 ]
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