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[ CAS No. 6280-43-9 ] {[proInfo.proName]}

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Chemical Structure| 6280-43-9
Chemical Structure| 6280-43-9
Structure of 6280-43-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 6280-43-9 ]

CAS No. :6280-43-9 MDL No. :MFCD28969120
Formula : C13H11ClO2 Boiling Point : -
Linear Structure Formula :- InChI Key :MJYNBOVNNIZYEI-UHFFFAOYSA-N
M.W :234.68 Pubchem ID :223471
Synonyms :

Calculated chemistry of [ 6280-43-9 ]

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.08
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 64.95
TPSA : 40.46 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.06 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.04
Log Po/w (XLOGP3) : 3.76
Log Po/w (WLOGP) : 3.34
Log Po/w (MLOGP) : 3.22
Log Po/w (SILICOS-IT) : 3.51
Consensus Log Po/w : 3.17

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.09
Solubility : 0.0192 mg/ml ; 0.0000819 mol/l
Class : Moderately soluble
Log S (Ali) : -4.3
Solubility : 0.0117 mg/ml ; 0.0000498 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.79
Solubility : 0.00379 mg/ml ; 0.0000161 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.78

Safety of [ 6280-43-9 ]

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 [ 6280-43-9 ]

* 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 [ 6280-43-9 ]
  • Downstream synthetic route of [ 6280-43-9 ]

[ 6280-43-9 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 104-83-6 ]
  • [ 108-46-3 ]
  • [ 6280-43-9 ]
Reference: [1] Journal of the American Chemical Society, 1929, vol. 51, p. 608
  • 2
  • [ 7446-70-0 ]
  • [ 104-83-6 ]
  • [ 98-95-3 ]
  • [ 108-46-3 ]
  • [ 6280-43-9 ]
Reference: [1] Journal of the American Chemical Society, 1929, vol. 51, p. 608
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