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[ CAS No. 13051-21-3 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 13051-21-3
Chemical Structure| 13051-21-3
Chemical Structure| 13051-21-3
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Product Details of [ 13051-21-3 ]

CAS No. :13051-21-3 MDL No. :MFCD09833517
Formula : C6H10O4 Boiling Point : -
Linear Structure Formula :- InChI Key :ZFYWXMJNWOVLMZ-UHFFFAOYSA-N
M.W : 146.14 Pubchem ID :13881928
Synonyms :

Calculated chemistry of [ 13051-21-3 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.67
Num. rotatable bonds : 3
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 33.75
TPSA : 63.6 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) : -6.67 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.27
Log Po/w (XLOGP3) : 0.74
Log Po/w (WLOGP) : 0.27
Log Po/w (MLOGP) : 0.25
Log Po/w (SILICOS-IT) : -0.1
Consensus Log Po/w : 0.49

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -1.01
Solubility : 14.1 mg/ml ; 0.0968 mol/l
Class : Very soluble
Log S (Ali) : -1.65
Solubility : 3.24 mg/ml ; 0.0221 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.13
Solubility : 108.0 mg/ml ; 0.738 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.49

Safety of [ 13051-21-3 ]

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 [ 13051-21-3 ]

* 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.

  • Upstream synthesis route of [ 13051-21-3 ]
  • Downstream synthetic route of [ 13051-21-3 ]

[ 13051-21-3 ] Synthesis Path-Upstream   1~9

  • 1
  • [ 67-56-1 ]
  • [ 15568-97-5 ]
  • [ 13051-21-3 ]
YieldReaction ConditionsOperation in experiment
88% With potassium hydroxide In tetrahydrofuran at 0 - 20℃; for 24 h; To a solution of KOH (46.46 mmol) in THF:MeOH (50 ml, 1:5) in round bottom flask at 0 oC, compound 9 (11.61 mmol) was added and the resulting reaction mixture was stirred at room temperature for 24 h. The mixture was poured into 1 M HCl (50 mL) solution and extracted with ether. The combined organic extracts were washed with brine, dried over Na2SO4, filtered and concentrated to provide compound 10 (88percent).
Reference: [1] European Journal of Medicinal Chemistry, 2013, vol. 64, p. 169 - 178
  • 2
  • [ 6065-54-9 ]
  • [ 13051-21-3 ]
Reference: [1] Journal of Medicinal Chemistry, 2018, vol. 61, # 3, p. 989 - 1000
[2] Journal of the Chemical Society, 1903, vol. 83, p. 1249
  • 3
  • [ 934733-52-5 ]
  • [ 124-38-9 ]
  • [ 13051-21-3 ]
Reference: [1] Chemistry - A European Journal, 2011, vol. 17, # 19, p. 5272 - 5280
  • 4
  • [ 67-56-1 ]
  • [ 34867-85-1 ]
  • [ 13051-21-3 ]
Reference: [1] Mendeleev Communications, 2017, vol. 27, # 3, p. 243 - 245
  • 5
  • [ 67-56-1 ]
  • [ 34867-85-1 ]
  • [ 13051-21-3 ]
Reference: [1] Mendeleev Communications, 2017, vol. 27, # 3, p. 243 - 245
  • 6
  • [ 67-56-1 ]
  • [ 595-46-0 ]
  • [ 13051-21-3 ]
Reference: [1] Australian Journal of Chemistry, 2007, vol. 60, # 11, p. 821 - 823
  • 7
  • [ 595-46-0 ]
  • [ 13051-21-3 ]
Reference: [1] Journal of Medicinal Chemistry, 2018, vol. 61, # 3, p. 989 - 1000
  • 8
  • [ 38923-57-8 ]
  • [ 13051-21-3 ]
Reference: [1] Journal of the Chemical Society, 1903, vol. 83, p. 1249
  • 9
  • [ 595-46-0 ]
  • [ 13051-21-3 ]
Reference: [1] Mendeleev Communications, 2017, vol. 27, # 3, p. 243 - 245
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