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[ CAS No. 66323-03-3 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 66323-03-3
Chemical Structure| 66323-03-3
Chemical Structure| 66323-03-3
Structure of 66323-03-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 66323-03-3 ]

CAS No. :66323-03-3 MDL No. :MFCD20265697
Formula : C10H10O6 Boiling Point : -
Linear Structure Formula :- InChI Key :FXPCZDQRACWUBW-UHFFFAOYSA-N
M.W : 226.18 Pubchem ID :643397
Synonyms :

Calculated chemistry of [ 66323-03-3 ]

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.2
Num. rotatable bonds : 4
Num. H-bond acceptors : 6.0
Num. H-bond donors : 2.0
Molar Refractivity : 53.05
TPSA : 93.06 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) : -7.03 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.69
Log Po/w (XLOGP3) : 0.92
Log Po/w (WLOGP) : 0.67
Log Po/w (MLOGP) : 0.71
Log Po/w (SILICOS-IT) : 0.71
Consensus Log Po/w : 0.94

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.84
Solubility : 3.3 mg/ml ; 0.0146 mol/l
Class : Very soluble
Log S (Ali) : -2.46
Solubility : 0.784 mg/ml ; 0.00347 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.41
Solubility : 8.84 mg/ml ; 0.0391 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 1.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.86

Safety of [ 66323-03-3 ]

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 [ 66323-03-3 ]

* 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 [ 66323-03-3 ]
  • Downstream synthetic route of [ 66323-03-3 ]

[ 66323-03-3 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 66322-98-3 ]
  • [ 66323-03-3 ]
Reference: [1] Journal of Organic Chemistry, 2000, vol. 65, # 7, p. 2257 - 2260
[2] Chemische Berichte, 1979, vol. 112, p. 2209 - 2219
  • 2
  • [ 66323-02-2 ]
  • [ 66323-03-3 ]
Reference: [1] Journal of Organic Chemistry, 1978, vol. 43, p. 2726 - 2728
  • 3
  • [ 66322-98-3 ]
  • [ 107-15-3 ]
  • [ 66323-03-3 ]
  • [ 130672-99-0 ]
Reference: [1] Journal of Chemical Research, Miniprint, 1990, # 8, p. 1920 - 1943
  • 4
  • [ 102308-33-8 ]
  • [ 762-42-5 ]
  • [ 66323-03-3 ]
  • [ 82217-53-6 ]
Reference: [1] Tetrahedron, 1981, vol. 37, # 23, p. 4081 - 4086
  • 5
  • [ 31411-71-9 ]
  • [ 762-42-5 ]
  • [ 66323-03-3 ]
Reference: [1] Chemistry Letters, 1978, p. 649 - 652
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