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[ CAS No. 69134-53-8 ] {[proInfo.proName]}

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Chemical Structure| 69134-53-8
Chemical Structure| 69134-53-8
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Product Details of [ 69134-53-8 ]

CAS No. :69134-53-8 MDL No. :MFCD16620610
Formula : C9H16O5 Boiling Point : -
Linear Structure Formula :- InChI Key :DYLHSDCNOUDICA-UHFFFAOYSA-N
M.W : 204.22 Pubchem ID :13270883
Synonyms :

Calculated chemistry of [ 69134-53-8 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.78
Num. rotatable bonds : 8
Num. H-bond acceptors : 5.0
Num. H-bond donors : 1.0
Molar Refractivity : 49.11
TPSA : 72.83 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) : -7.25 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.1
Log Po/w (XLOGP3) : 0.41
Log Po/w (WLOGP) : 0.25
Log Po/w (MLOGP) : 0.42
Log Po/w (SILICOS-IT) : 0.88
Consensus Log Po/w : 0.81

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.84
Solubility : 29.8 mg/ml ; 0.146 mol/l
Class : Very soluble
Log S (Ali) : -1.51
Solubility : 6.37 mg/ml ; 0.0312 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.13
Solubility : 15.1 mg/ml ; 0.0738 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.85

Safety of [ 69134-53-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 69134-53-8 ]

* 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 [ 69134-53-8 ]
  • Downstream synthetic route of [ 69134-53-8 ]

[ 69134-53-8 ] Synthesis Path-Upstream   1~9

  • 1
  • [ 5965-53-7 ]
  • [ 69134-53-8 ]
Reference: [1] Tetrahedron Asymmetry, 1999, vol. 10, # 14, p. 2713 - 2728
[2] Indian Journal of Chemistry, Section B: Organic Chemistry Including Medicinal Chemistry, 1986, vol. 25, p. 1176 - 1178
[3] Journal of Organic Chemistry, 1994, vol. 59, # 25, p. 7625 - 7634
[4] Chemical Communications, 2000, # 7, p. 555 - 556
  • 2
  • [ 73178-43-5 ]
  • [ 69134-53-8 ]
Reference: [1] Chemistry Letters, 1990, # 10, p. 1869 - 1872
  • 3
  • [ 2889-31-8 ]
  • [ 368-39-8 ]
  • [ 69134-53-8 ]
Reference: [1] Helvetica Chimica Acta, 2000, vol. 83, # 9, p. 2550 - 2561
  • 4
  • [ 305-72-6 ]
  • [ 69134-53-8 ]
Reference: [1] Helvetica Chimica Acta, 2000, vol. 83, # 9, p. 2550 - 2561
  • 5
  • [ 328-50-7 ]
  • [ 69134-53-8 ]
Reference: [1] Tetrahedron Asymmetry, 1999, vol. 10, # 14, p. 2713 - 2728
  • 6
  • [ 110-94-1 ]
  • [ 69134-53-8 ]
Reference: [1] Journal of the Chemical Society, 1921, vol. 119, p. 339[2] Journal of the Chemical Society, 1925, vol. 127, p. 475
[3] Journal of the Chemical Society, 1921, vol. 119, p. 339[4] Journal of the Chemical Society, 1925, vol. 127, p. 475
  • 7
  • [ 7209-00-9 ]
  • [ 69134-53-8 ]
Reference: [1] Journal of the Chemical Society, 1921, vol. 119, p. 339[2] Journal of the Chemical Society, 1925, vol. 127, p. 475
[3] Journal of the Chemical Society, 1921, vol. 119, p. 339[4] Journal of the Chemical Society, 1925, vol. 127, p. 475
  • 8
  • [ 64-17-5 ]
  • [ 69134-53-8 ]
Reference: [1] Tetrahedron Asymmetry, 1998, vol. 9, # 15, p. 2725 - 2737
  • 9
  • [ 2889-31-8 ]
  • [ 69134-53-8 ]
Reference: [1] Journal of the Chemical Society, 1921, vol. 119, p. 339[2] Journal of the Chemical Society, 1925, vol. 127, p. 475
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