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[ CAS No. 21983-72-2 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 21983-72-2
Chemical Structure| 21983-72-2
Chemical Structure| 21983-72-2
Structure of 21983-72-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 21983-72-2 ]

CAS No. :21983-72-2 MDL No. :MFCD00075266
Formula : C6H12O3 Boiling Point : -
Linear Structure Formula :- InChI Key :UFQBSPGKRRSATO-UHFFFAOYSA-N
M.W : 132.16 Pubchem ID :140871
Synonyms :

Calculated chemistry of [ 21983-72-2 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.83
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 33.36
TPSA : 35.53 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.11 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.58
Log Po/w (XLOGP3) : 0.0
Log Po/w (WLOGP) : 0.58
Log Po/w (MLOGP) : -0.01
Log Po/w (SILICOS-IT) : 0.4
Consensus Log Po/w : 0.51

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.46
Solubility : 45.7 mg/ml ; 0.346 mol/l
Class : Very soluble
Log S (Ali) : -0.3
Solubility : 66.6 mg/ml ; 0.504 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.87
Solubility : 17.7 mg/ml ; 0.134 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.37

Safety of [ 21983-72-2 ]

Signal Word:Danger Class:3
Precautionary Statements:P210-P403+P235 UN#:1224
Hazard Statements:H225 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 21983-72-2 ]

* 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 [ 21983-72-2 ]
  • Downstream synthetic route of [ 21983-72-2 ]

[ 21983-72-2 ] Synthesis Path-Upstream   1~10

  • 1
  • [ 431-03-8 ]
  • [ 149-73-5 ]
  • [ 21983-72-2 ]
YieldReaction ConditionsOperation in experiment
83% at 15℃; for 8.5 h; Green chemistry Reaction flask was added 2,3-butanone (47.3g, 0.55mol), open the stirring,A mixture of trimethyl orthoformate (64.13 g, 0.605 mol) and p-toluenesulfonic acid (0.19 g) was slowly added dropwise at 15 ° C for 1.5 hours.The reaction was continued at 15°C for 7 hours and the reaction was completed.Then, potassium carbonate (1 g) was added for neutralization, stirred for 1 hour and distilled under reduced pressure of 100 mmHg to obtain a crude product.The product was distilled again at 90 ° C / 200 mbar. Yield: 83percent.
Reference: [1] Patent: CN107382687, 2017, A, . Location in patent: Paragraph 0009; 0022-0033
[2] Journal of Organic Chemistry, 1995, vol. 60, # 25, p. 8204 - 8208
[3] Journal of Chemical Research, Miniprint, 1985, # 3, p. 925 - 945
[4] Tetrahedron, 2003, vol. 59, # 13, p. 2231 - 2239
  • 2
  • [ 67-56-1 ]
  • [ 33487-47-7 ]
  • [ 21983-72-2 ]
Reference: [1] Tetrahedron, 2000, vol. 56, # 35, p. 6541 - 6548
  • 3
  • [ 67-56-1 ]
  • [ 431-03-8 ]
  • [ 21983-72-2 ]
Reference: [1] Synthesis, 1983, # 3, p. 203 - 205
[2] Patent: US2401336, 1943, ,
[3] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1992, # 10, p. 1237 - 1244
  • 4
  • [ 67-56-1 ]
  • [ 21983-72-2 ]
Reference: [1] Tetrahedron, 2000, vol. 56, # 35, p. 6541 - 6548
  • 5
  • [ 124-41-4 ]
  • [ 187399-76-4 ]
  • [ 21983-72-2 ]
Reference: [1] Journal of Organic Chemistry, 1984, vol. 49, # 4, p. 679 - 682
  • 6
  • [ 67-56-1 ]
  • [ 63017-03-8 ]
  • [ 21983-72-2 ]
Reference: [1] Synthesis, 1994, # 4, p. 427 - 431
  • 7
  • [ 67-56-1 ]
  • [ 33487-47-7 ]
  • [ 21983-72-2 ]
Reference: [1] Tetrahedron, 2000, vol. 56, # 35, p. 6541 - 6548
  • 8
  • [ 124-41-4 ]
  • [ 187399-76-4 ]
  • [ 21983-72-2 ]
  • [ 87938-48-5 ]
Reference: [1] Journal of Organic Chemistry, 1984, vol. 49, # 4, p. 679 - 682
  • 9
  • [ 55949-61-6 ]
  • [ 124-41-4 ]
  • [ 21983-72-2 ]
Reference: [1] Journal of Organic Chemistry, 1984, vol. 49, # 4, p. 679 - 682
[2] Journal of Organic Chemistry, 1984, vol. 49, # 4, p. 679 - 682
  • 10
  • [ 2648-57-9 ]
  • [ 124-41-4 ]
  • [ 107-93-7 ]
  • [ 10024-70-1 ]
  • [ 21983-72-2 ]
Reference: [1] Journal of Organic Chemistry, 1984, vol. 49, # 4, p. 679 - 682
[2] Journal of Organic Chemistry, 1984, vol. 49, # 4, p. 679 - 682
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