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[ CAS No. 68034-76-4 ] {[proInfo.proName]}

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Chemical Structure| 68034-76-4
Chemical Structure| 68034-76-4
Structure of 68034-76-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 68034-76-4 ]

CAS No. :68034-76-4 MDL No. :MFCD06823958
Formula : C9H8Cl2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :NPCALKBOEAOXNJ-UHFFFAOYSA-N
M.W : 219.07 Pubchem ID :17857699
Synonyms :

Calculated chemistry of [ 68034-76-4 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 3
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 52.81
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) : -5.55 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.01
Log Po/w (XLOGP3) : 2.94
Log Po/w (WLOGP) : 3.01
Log Po/w (MLOGP) : 3.11
Log Po/w (SILICOS-IT) : 3.17
Consensus Log Po/w : 2.85

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -3.19
Solubility : 0.14 mg/ml ; 0.00064 mol/l
Class : Soluble
Log S (Ali) : -3.39
Solubility : 0.0902 mg/ml ; 0.000412 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.82
Solubility : 0.0332 mg/ml ; 0.000151 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.49

Safety of [ 68034-76-4 ]

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

Application In Synthesis of [ 68034-76-4 ]

* 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 [ 68034-76-4 ]
  • Downstream synthetic route of [ 68034-76-4 ]

[ 68034-76-4 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 68034-76-4 ]
  • [ 52977-63-6 ]
Reference: [1] Bioorganic and Medicinal Chemistry, 2003, vol. 11, # 8, p. 1769 - 1780
  • 2
  • [ 20595-47-5 ]
  • [ 68034-76-4 ]
Reference: [1] Bioorganic and Medicinal Chemistry, 2003, vol. 11, # 8, p. 1769 - 1780
  • 3
  • [ 29682-41-5 ]
  • [ 68034-76-4 ]
Reference: [1] Bioorganic and Medicinal Chemistry, 2003, vol. 11, # 8, p. 1769 - 1780
  • 4
  • [ 99846-93-2 ]
  • [ 68034-76-4 ]
Reference: [1] Journal of the Karnatak University, 1956, vol. 1, p. 39,41, 42
  • 5
  • [ 106-46-7 ]
  • [ 68034-76-4 ]
Reference: [1] Journal of the Karnatak University, 1956, vol. 1, p. 39,41, 42
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