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[ CAS No. 931-40-8 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 931-40-8
Chemical Structure| 931-40-8
Structure of 931-40-8 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 931-40-8 ]

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Product Details of [ 931-40-8 ]

CAS No. :931-40-8 MDL No. :MFCD00085561
Formula : C4H6O4 Boiling Point : -
Linear Structure Formula :- InChI Key :JFMGYULNQJPJCY-UHFFFAOYSA-N
M.W :118.09 Pubchem ID :97944
Synonyms :

Calculated chemistry of [ 931-40-8 ]

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.75
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 23.15
TPSA : 55.76 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) : -8.06 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.99
Log Po/w (XLOGP3) : -1.46
Log Po/w (WLOGP) : -0.49
Log Po/w (MLOGP) : -1.23
Log Po/w (SILICOS-IT) : 0.23
Consensus Log Po/w : -0.39

Druglikeness

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

Water Solubility

Log S (ESOL) : 0.41
Solubility : 306.0 mg/ml ; 2.59 mol/l
Class : Highly soluble
Log S (Ali) : 0.79
Solubility : 733.0 mg/ml ; 6.21 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : 0.37
Solubility : 279.0 mg/ml ; 2.36 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.61

Safety of [ 931-40-8 ]

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 [ 931-40-8 ]

* 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.

  • Upstream synthesis route of [ 931-40-8 ]
  • Downstream synthetic route of [ 931-40-8 ]

[ 931-40-8 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 931-40-8 ]
  • [ 334-48-5 ]
  • [ 2277-23-8 ]
Reference: [1] JAOCS, Journal of the American Oil Chemists' Society, 2014, vol. 91, # 2, p. 337 - 348
  • 2
  • [ 56-81-5 ]
  • [ 57-13-6 ]
  • [ 931-40-8 ]
  • [ 223754-90-3 ]
  • [ 855687-99-9 ]
  • [ 7517-99-9 ]
Reference: [1] Journal of Catalysis, 2010, vol. 269, # 1, p. 140 - 149
[2] Journal of Solid State Chemistry, 2017, vol. 256, p. 93 - 100
  • 3
  • [ 931-40-8 ]
  • [ 7517-99-9 ]
  • [ 15546-08-4 ]
Reference: [1] ChemSusChem, 2013, vol. 6, # 2, p. 345 - 352
  • 4
  • [ 56-81-5 ]
  • [ 57-13-6 ]
  • [ 931-40-8 ]
  • [ 855687-99-9 ]
  • [ 7517-99-9 ]
Reference: [1] Journal of Solid State Chemistry, 2017, vol. 256, p. 93 - 100
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