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[ CAS No. 20945-65-7 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 20945-65-7
Chemical Structure| 20945-65-7
Chemical Structure| 20945-65-7
Structure of 20945-65-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 20945-65-7 ]

CAS No. :20945-65-7 MDL No. :MFCD01707658
Formula : C7H7ClO3S Boiling Point : -
Linear Structure Formula :- InChI Key :NKCJTSDDCIJRLT-UHFFFAOYSA-N
M.W : 206.65 Pubchem ID :210099
Synonyms :

Calculated chemistry of [ 20945-65-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 46.57
TPSA : 62.75 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.37 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.31
Log Po/w (XLOGP3) : 1.67
Log Po/w (WLOGP) : 2.53
Log Po/w (MLOGP) : 1.5
Log Po/w (SILICOS-IT) : 1.3
Consensus Log Po/w : 1.66

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.48
Solubility : 0.689 mg/ml ; 0.00333 mol/l
Class : Soluble
Log S (Ali) : -2.6
Solubility : 0.517 mg/ml ; 0.0025 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.76
Solubility : 0.362 mg/ml ; 0.00175 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.9

Safety of [ 20945-65-7 ]

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 [ 20945-65-7 ]

* 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 [ 20945-65-7 ]
  • Downstream synthetic route of [ 20945-65-7 ]

[ 20945-65-7 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 14763-60-1 ]
  • [ 20945-65-7 ]
  • [ 98550-90-4 ]
Reference: [1] Patent: WO2005/23762, 2005, A1, . Location in patent: Page/Page column 116
  • 2
  • [ 14763-60-1 ]
  • [ 20945-65-7 ]
Reference: [1] Journal of Medicinal Chemistry, 2006, vol. 49, # 12, p. 3520 - 3535
  • 3
  • [ 38452-47-0 ]
  • [ 20945-65-7 ]
Reference: [1] Patent: US2314379, 1940, ,
[2] DRP/DRBP Org.Chem.,
[3] DRP/DRBP Org.Chem.,
  • 4
  • [ 98490-92-7 ]
  • [ 20945-65-7 ]
Reference: [1] Patent: US2803580, 1956, ,
  • 5
  • [ 792168-92-4 ]
  • [ 20945-65-7 ]
Reference: [1] Patent: US2803580, 1956, ,
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