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[ CAS No. 22775-37-7 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 22775-37-7
Chemical Structure| 22775-37-7
Chemical Structure| 22775-37-7
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Product Details of [ 22775-37-7 ]

CAS No. :22775-37-7 MDL No. :MFCD00017545
Formula : C8H6Cl2O3 Boiling Point : -
Linear Structure Formula :- InChI Key :AUVSCSCAPKFMEK-UHFFFAOYSA-N
M.W : 221.04 Pubchem ID :89831
Synonyms :

Calculated chemistry of [ 22775-37-7 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 49.91
TPSA : 46.53 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) : -5.75 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.76
Log Po/w (XLOGP3) : 2.68
Log Po/w (WLOGP) : 2.7
Log Po/w (MLOGP) : 2.48
Log Po/w (SILICOS-IT) : 2.51
Consensus Log Po/w : 2.43

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.11
Solubility : 0.172 mg/ml ; 0.000779 mol/l
Class : Soluble
Log S (Ali) : -3.31
Solubility : 0.108 mg/ml ; 0.00049 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.14
Solubility : 0.161 mg/ml ; 0.000728 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.6

Safety of [ 22775-37-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 22775-37-7 ]

* 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 [ 22775-37-7 ]
  • Downstream synthetic route of [ 22775-37-7 ]

[ 22775-37-7 ] Synthesis Path-Upstream   1~9

  • 1
  • [ 64122-23-2 ]
  • [ 22775-37-7 ]
Reference: [1] Medicinal Chemistry Research, 1995, vol. 5, # 2/3, p. 150 - 173
[2] Liebigs Annalen der Chemie, 1989, p. 863 - 882
  • 2
  • [ 320-72-9 ]
  • [ 74-88-4 ]
  • [ 22775-37-7 ]
Reference: [1] Journal of Medicinal Chemistry, 2011, vol. 54, # 15, p. 5403 - 5413
  • 3
  • [ 320-72-9 ]
  • [ 77-78-1 ]
  • [ 22775-37-7 ]
Reference: [1] Russian Journal of General Chemistry, 2004, vol. 74, # 5, p. 738 - 743
  • 4
  • [ 13334-73-1 ]
  • [ 22775-37-7 ]
Reference: [1] Gazzetta Chimica Italiana, 1899, vol. 29 II, p. 60
  • 5
  • [ 579-75-9 ]
  • [ 22775-37-7 ]
Reference: [1] Proceedings - Indian Academy of Sciences, Section A, 1938, vol. <A> 8, p. 208,212, 213
  • 6
  • [ 1570-65-6 ]
  • [ 22775-37-7 ]
Reference: [1] Gazzetta Chimica Italiana, 1899, vol. 29 II, p. 60
  • 7
  • [ 95-48-7 ]
  • [ 22775-37-7 ]
Reference: [1] Gazzetta Chimica Italiana, 1899, vol. 29 II, p. 60
  • 8
  • [ 13334-73-1 ]
  • [ 7697-37-2 ]
  • [ 22775-37-7 ]
Reference: [1] Gazzetta Chimica Italiana, 1899, vol. 29 II, p. 60
  • 9
  • [ 67-56-1 ]
  • [ 22775-37-7 ]
  • [ 64122-23-2 ]
Reference: [1] Collection of Czechoslovak Chemical Communications, 1980, vol. 45, # 5, p. 1595 - 1600
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