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[ CAS No. 20330-90-9 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 20330-90-9
Chemical Structure| 20330-90-9
Chemical Structure| 20330-90-9
Structure of 20330-90-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 20330-90-9 ]

CAS No. :20330-90-9 MDL No. :MFCD00079752
Formula : C10H9ClO4 Boiling Point : -
Linear Structure Formula :- InChI Key :CMMPMNSOVLQGMJ-UHFFFAOYSA-N
M.W : 228.63 Pubchem ID :224975
Synonyms :

Calculated chemistry of [ 20330-90-9 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.2
Num. rotatable bonds : 4
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 54.01
TPSA : 52.6 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.09 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.54
Log Po/w (XLOGP3) : 2.26
Log Po/w (WLOGP) : 1.91
Log Po/w (MLOGP) : 2.38
Log Po/w (SILICOS-IT) : 2.28
Consensus Log Po/w : 2.27

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.71
Solubility : 0.442 mg/ml ; 0.00194 mol/l
Class : Soluble
Log S (Ali) : -3.0
Solubility : 0.228 mg/ml ; 0.000998 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.17
Solubility : 0.153 mg/ml ; 0.00067 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.83

Safety of [ 20330-90-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P264-P270-P301+P312-P330 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 20330-90-9 ]

* 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 [ 20330-90-9 ]
  • Downstream synthetic route of [ 20330-90-9 ]

[ 20330-90-9 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 2855-02-9 ]
  • [ 20330-90-9 ]
Reference: [1] Journal of the American Chemical Society, 1948, vol. 70, p. 3518
  • 2
  • [ 99-63-8 ]
  • [ 20330-90-9 ]
Reference: [1] Journal of the American Chemical Society, 1948, vol. 70, p. 3518
  • 3
  • [ 67-56-1 ]
  • [ 2157-39-3 ]
  • [ 20330-90-9 ]
Reference: [1] Journal of the American Chemical Society, 1948, vol. 70, p. 3518
  • 4
  • [ 20330-90-9 ]
  • [ 73183-34-3 ]
  • [ 944392-68-1 ]
Reference: [1] Organic Letters, 2011, vol. 13, # 6, p. 1366 - 1369
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