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[ CAS No. 4964-77-6 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 4964-77-6
Chemical Structure| 4964-77-6
Chemical Structure| 4964-77-6
Structure of 4964-77-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 4964-77-6 ]

CAS No. :4964-77-6 MDL No. :MFCD11504933
Formula : C9H5Cl2N Boiling Point : -
Linear Structure Formula :- InChI Key :SOYGNPWMLQHOGD-UHFFFAOYSA-N
M.W : 198.05 Pubchem ID :21766648
Synonyms :

Calculated chemistry of [ 4964-77-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 51.76
TPSA : 12.89 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) : -4.97 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.2
Log Po/w (XLOGP3) : 3.57
Log Po/w (WLOGP) : 3.54
Log Po/w (MLOGP) : 2.98
Log Po/w (SILICOS-IT) : 3.72
Consensus Log Po/w : 3.2

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -3.93
Solubility : 0.0231 mg/ml ; 0.000117 mol/l
Class : Soluble
Log S (Ali) : -3.53
Solubility : 0.0589 mg/ml ; 0.000298 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.94
Solubility : 0.00229 mg/ml ; 0.0000116 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.41

Safety of [ 4964-77-6 ]

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 [ 4964-77-6 ]

* 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 [ 4964-77-6 ]
  • Downstream synthetic route of [ 4964-77-6 ]

[ 4964-77-6 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 56-81-5 ]
  • [ 626-43-7 ]
  • [ 4964-77-6 ]
Reference: [1] Angewandte Chemie - International Edition, 2013, vol. 52, # 42, p. 11124 - 11128[2] Angew. Chem., 2013, vol. 125, # 42, p. 11330 - 11334,5
[3] Journal fuer Praktische Chemie (Leipzig), 1895, vol. <2> 51, p. 415
  • 2
  • [ 626-43-7 ]
  • [ 107-02-8 ]
  • [ 4964-77-6 ]
Reference: [1] Tetrahedron Letters, 2010, vol. 51, # 30, p. 3876 - 3878
  • 3
  • [ 36107-02-5 ]
  • [ 4964-77-6 ]
Reference: [1] Journal of the American Chemical Society, 1952, vol. 74, p. 2953,2957
[2] Journal of the American Chemical Society, 1952, vol. 74, p. 2953,2957
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