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[ CAS No. 68301-59-7 ] {[proInfo.proName]}

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Chemical Structure| 68301-59-7
Chemical Structure| 68301-59-7
Structure of 68301-59-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 68301-59-7 ]

CAS No. :68301-59-7 MDL No. :MFCD00142709
Formula : C8H7ClO2 Boiling Point : -
Linear Structure Formula :- InChI Key :LEQXWOPVKMSPDV-UHFFFAOYSA-N
M.W : 170.59 Pubchem ID :12430340
Synonyms :

Calculated chemistry of [ 68301-59-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 43.67
TPSA : 37.3 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) : -5.86 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.47
Log Po/w (XLOGP3) : 2.09
Log Po/w (WLOGP) : 2.25
Log Po/w (MLOGP) : 1.71
Log Po/w (SILICOS-IT) : 2.31
Consensus Log Po/w : 1.96

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.55
Solubility : 0.479 mg/ml ; 0.00281 mol/l
Class : Soluble
Log S (Ali) : -2.5
Solubility : 0.535 mg/ml ; 0.00314 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.77
Solubility : 0.29 mg/ml ; 0.0017 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.24

Safety of [ 68301-59-7 ]

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 [ 68301-59-7 ]

* 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 [ 68301-59-7 ]
  • Downstream synthetic route of [ 68301-59-7 ]

[ 68301-59-7 ] Synthesis Path-Upstream   1~7

  • 1
  • [ 13031-39-5 ]
  • [ 68301-59-7 ]
  • [ 2163-12-4 ]
  • [ 6921-66-0 ]
Reference: [1] Tetrahedron Letters, 2017, vol. 58, # 51, p. 4766 - 4768
  • 2
  • [ 13031-39-5 ]
  • [ 68301-59-7 ]
  • [ 6921-66-0 ]
Reference: [1] Annali di Chimica (Rome, Italy), 1951, vol. 41, p. 421,423
[2] Journal of the Indian Chemical Society, 1959, vol. 36, p. 784
  • 3
  • [ 108-43-0 ]
  • [ 68301-59-7 ]
  • [ 2163-12-4 ]
  • [ 6921-66-0 ]
Reference: [1] Tetrahedron Letters, 2017, vol. 58, # 51, p. 4766 - 4768
  • 4
  • [ 41068-36-4 ]
  • [ 68301-59-7 ]
Reference: [1] Bulletin de la Societe Chimique de France, 1973, p. 611 - 615
  • 5
  • [ 13031-39-5 ]
  • [ 68301-59-7 ]
  • [ 2163-12-4 ]
  • [ 6921-66-0 ]
Reference: [1] Tetrahedron Letters, 2017, vol. 58, # 51, p. 4766 - 4768
  • 6
  • [ 13031-39-5 ]
  • [ 68301-59-7 ]
  • [ 6921-66-0 ]
Reference: [1] Annali di Chimica (Rome, Italy), 1951, vol. 41, p. 421,423
[2] Journal of the Indian Chemical Society, 1959, vol. 36, p. 784
  • 7
  • [ 108-43-0 ]
  • [ 68301-59-7 ]
  • [ 2163-12-4 ]
  • [ 6921-66-0 ]
Reference: [1] Tetrahedron Letters, 2017, vol. 58, # 51, p. 4766 - 4768
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