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[ CAS No. 745075-82-5 ]

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Chemical Structure| 745075-82-5
Chemical Structure| 745075-82-5
Structure of 745075-82-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 745075-82-5 ]

CAS No. :745075-82-5 MDL No. :MFCD18255919
Formula : C9H8ClNO Boiling Point : -
Linear Structure Formula :- InChI Key :N/A
M.W :181.62 g/mol Pubchem ID :23250073
Synonyms :

Calculated chemistry of of [ 745075-82-5 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 47.26
TPSA : 29.96 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) : -5.81 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.65
Log Po/w (XLOGP3) : 2.25
Log Po/w (WLOGP) : 2.17
Log Po/w (MLOGP) : 1.35
Log Po/w (SILICOS-IT) : 3.32
Consensus Log Po/w : 2.15

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.75
Solubility : 0.32 mg/ml ; 0.00176 mol/l
Class : Soluble
Log S (Ali) : -2.52
Solubility : 0.555 mg/ml ; 0.00305 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.75
Solubility : 0.0326 mg/ml ; 0.000179 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.11

Safety of [ 745075-82-5 ]

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 [ 745075-82-5 ]

* 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 [ 745075-82-5 ]
  • Downstream synthetic route of [ 745075-82-5 ]

[ 745075-82-5 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 745075-80-3 ]
  • [ 745075-82-5 ]
Reference: [1] Journal of Organic Chemistry, 2004, vol. 69, # 15, p. 5060 - 5064
[2] Tetrahedron Letters, 2006, vol. 47, # 27, p. 4733 - 4736
[3] Organic and Biomolecular Chemistry, 2006, vol. 4, # 5, p. 877 - 885
  • 2
  • [ 267243-01-6 ]
  • [ 745075-82-5 ]
Reference: [1] Organic and Biomolecular Chemistry, 2006, vol. 4, # 5, p. 877 - 885
[2] Tetrahedron Letters, 2006, vol. 47, # 27, p. 4733 - 4736
[3] Journal of Organic Chemistry, 2004, vol. 69, # 15, p. 5060 - 5064
  • 3
  • [ 20594-30-3 ]
  • [ 745075-82-5 ]
Reference: [1] Organic and Biomolecular Chemistry, 2006, vol. 4, # 5, p. 877 - 885
[2] Tetrahedron Letters, 2006, vol. 47, # 27, p. 4733 - 4736
  • 4
  • [ 267242-99-9 ]
  • [ 745075-82-5 ]
Reference: [1] Organic and Biomolecular Chemistry, 2006, vol. 4, # 5, p. 877 - 885
[2] Tetrahedron Letters, 2006, vol. 47, # 27, p. 4733 - 4736
  • 5
  • [ 267243-00-5 ]
  • [ 745075-82-5 ]
Reference: [1] Organic and Biomolecular Chemistry, 2006, vol. 4, # 5, p. 877 - 885
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