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[ CAS No. 16526-68-4 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 16526-68-4
Chemical Structure| 16526-68-4
Chemical Structure| 16526-68-4
Structure of 16526-68-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 16526-68-4 ]

CAS No. :16526-68-4 MDL No. :MFCD00075294
Formula : C9H12O6 Boiling Point : -
Linear Structure Formula :- InChI Key :FTHDNRBKSLBLDA-UHFFFAOYSA-N
M.W : 216.19 Pubchem ID :349732
Synonyms :

Calculated chemistry of [ 16526-68-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.67
Num. rotatable bonds : 3
Num. H-bond acceptors : 6.0
Num. H-bond donors : 3.0
Molar Refractivity : 48.58
TPSA : 111.9 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) : -7.85 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.32
Log Po/w (XLOGP3) : -0.33
Log Po/w (WLOGP) : 0.27
Log Po/w (MLOGP) : -0.07
Log Po/w (SILICOS-IT) : -0.66
Consensus Log Po/w : -0.09

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.77
Solubility : 36.3 mg/ml ; 0.168 mol/l
Class : Very soluble
Log S (Ali) : -1.56
Solubility : 5.97 mg/ml ; 0.0276 mol/l
Class : Very soluble
Log S (SILICOS-IT) : 1.01
Solubility : 2240.0 mg/ml ; 10.4 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.83

Safety of [ 16526-68-4 ]

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 [ 16526-68-4 ]

* 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 [ 16526-68-4 ]
  • Downstream synthetic route of [ 16526-68-4 ]

[ 16526-68-4 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 554-95-0 ]
  • [ 16526-69-5 ]
  • [ 16526-68-4 ]
Reference: [1] Journal of Organic Chemistry, 2002, vol. 67, # 26, p. 9288 - 9294
  • 2
  • [ 554-95-0 ]
  • [ 16526-68-4 ]
Reference: [1] Journal of Organic Chemistry, 1981, vol. 46, p. 5140 - 5143
  • 3
  • [ 6998-83-0 ]
  • [ 16526-68-4 ]
Reference: [1] Journal of the American Chemical Society, 1954, vol. 76, p. 4598
[2] Recueil des Travaux Chimiques des Pays-Bas, 1948, vol. 67, p. 998,1002
  • 4
  • [ 28084-34-6 ]
  • [ 16526-68-4 ]
Reference: [1] Collection of Czechoslovak Chemical Communications, 1954, vol. 19, p. 712,714
  • 5
  • [ 4105-92-4 ]
  • [ 16526-68-4 ]
Reference: [1] Collection of Czechoslovak Chemical Communications, 1954, vol. 19, p. 712,714
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