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[ CAS No. 20821-52-7 ] {[proInfo.proName]}

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Chemical Structure| 20821-52-7
Chemical Structure| 20821-52-7
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Product Details of [ 20821-52-7 ]

CAS No. :20821-52-7 MDL No. :MFCD06798151
Formula : C12H16ClNO Boiling Point : -
Linear Structure Formula :- InChI Key :IPFLWJCPYGCLHG-UHFFFAOYSA-N
M.W : 225.71 Pubchem ID :22145482
Synonyms :

Calculated chemistry of [ 20821-52-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.42
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 67.31
TPSA : 20.31 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.25 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 2.01
Log Po/w (WLOGP) : 2.12
Log Po/w (MLOGP) : 1.93
Log Po/w (SILICOS-IT) : 2.59
Consensus Log Po/w : 1.73

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.67
Solubility : 0.483 mg/ml ; 0.00214 mol/l
Class : Soluble
Log S (Ali) : -2.06
Solubility : 1.95 mg/ml ; 0.00864 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.42
Solubility : 0.0864 mg/ml ; 0.000383 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.12

Safety of [ 20821-52-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 20821-52-7 ]

* 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 [ 20821-52-7 ]
  • Downstream synthetic route of [ 20821-52-7 ]

[ 20821-52-7 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 20821-52-7 ]
  • [ 949-69-9 ]
Reference: [1] Journal of the Chemical Society, 1957, p. 3165,3171
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