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[ CAS No. 59782-90-0 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 59782-90-0
Chemical Structure| 59782-90-0
Chemical Structure| 59782-90-0
Structure of 59782-90-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 59782-90-0 ]

CAS No. :59782-90-0 MDL No. :MFCD08704667
Formula : C6H5Cl2N Boiling Point : -
Linear Structure Formula :- InChI Key :YZZGJHDTYZOSIH-UHFFFAOYSA-N
M.W : 162.02 Pubchem ID :12747761
Synonyms :

Calculated chemistry of [ 59782-90-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.17
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 39.22
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) : -5.29 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.04
Log Po/w (XLOGP3) : 2.81
Log Po/w (WLOGP) : 2.7
Log Po/w (MLOGP) : 2.01
Log Po/w (SILICOS-IT) : 3.1
Consensus Log Po/w : 2.53

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.11
Solubility : 0.126 mg/ml ; 0.00078 mol/l
Class : Soluble
Log S (Ali) : -2.74
Solubility : 0.296 mg/ml ; 0.00183 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.63
Solubility : 0.0377 mg/ml ; 0.000233 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.66

Safety of [ 59782-90-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H317-H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 59782-90-0 ]

* 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 [ 59782-90-0 ]
  • Downstream synthetic route of [ 59782-90-0 ]

[ 59782-90-0 ] Synthesis Path-Upstream   1~6

  • 1
  • [ 27313-32-2 ]
  • [ 107-13-1 ]
  • [ 59782-90-0 ]
Reference: [1] Tetrahedron, 1985, vol. 41, # 19, p. 4057 - 4078
[2] Patent: US4469896, 1984, A,
  • 2
  • [ 12775-96-1 ]
  • [ 90044-00-1 ]
  • [ 59782-90-0 ]
Reference: [1] Patent: US4469896, 1984, A,
  • 3
  • [ 32315-10-9 ]
  • [ 68-12-2 ]
  • [ 59782-90-0 ]
Reference: [1] Patent: , 2016, , . Location in patent: Paragraph 0007
  • 4
  • [ 34552-13-1 ]
  • [ 59782-90-0 ]
Reference: [1] Angewandte Chemie - International Edition, 2013, vol. 52, # 37, p. 9755 - 9758
  • 5
  • [ 78-85-3 ]
  • [ 3018-12-0 ]
  • [ 59782-90-0 ]
  • [ 90044-00-1 ]
Reference: [1] Journal of Organic Chemistry, 1985, vol. 50, # 25, p. 5115 - 5119
  • 6
  • [ 75-31-0 ]
  • [ 90044-00-1 ]
  • [ 59782-90-0 ]
Reference: [1] Patent: US4435573, 1984, A,
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