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[ CAS No. 54540-58-8 ] {[proInfo.proName]}

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Chemical Structure| 54540-58-8
Chemical Structure| 54540-58-8
Structure of 54540-58-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 54540-58-8 ]

CAS No. :54540-58-8 MDL No. :MFCD11935101
Formula : C10H12ClF Boiling Point : -
Linear Structure Formula :- InChI Key :QMDPGDCZIVOKNA-UHFFFAOYSA-N
M.W : 186.65 Pubchem ID :3016889
Synonyms :

Calculated chemistry of [ 54540-58-8 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.4
Num. rotatable bonds : 4
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 50.58
TPSA : 0.0 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.89 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.62
Log Po/w (XLOGP3) : 3.59
Log Po/w (WLOGP) : 3.81
Log Po/w (MLOGP) : 4.26
Log Po/w (SILICOS-IT) : 4.23
Consensus Log Po/w : 3.7

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -3.36
Solubility : 0.0806 mg/ml ; 0.000432 mol/l
Class : Soluble
Log S (Ali) : -3.28
Solubility : 0.0987 mg/ml ; 0.000529 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.91
Solubility : 0.00229 mg/ml ; 0.0000122 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.45

Safety of [ 54540-58-8 ]

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 [ 54540-58-8 ]

* 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 [ 54540-58-8 ]
  • Downstream synthetic route of [ 54540-58-8 ]

[ 54540-58-8 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 6940-78-9 ]
  • [ 352-13-6 ]
  • [ 54540-58-8 ]
Reference: [1] Journal of the American Chemical Society, 2009, vol. 131, # 28, p. 9756 - 9766
  • 2
  • [ 3874-54-2 ]
  • [ 54540-58-8 ]
Reference: [1] Journal of Medicinal Chemistry, 1976, vol. 19, # 4, p. 461 - 471
[2] Bioorganic and Medicinal Chemistry, 2012, vol. 20, # 5, p. 1671 - 1678
[3] Patent: US5834493, 1998, A,
  • 3
  • [ 84648-70-4 ]
  • [ 74-87-3 ]
  • [ 28593-14-8 ]
  • [ 54540-58-8 ]
Reference: [1] Journal of Organic Chemistry, 1983, vol. 48, # 7, p. 955 - 963
  • 4
  • [ 84648-52-2 ]
  • [ 54540-58-8 ]
  • [ 2248-13-7 ]
  • [ 84648-61-3 ]
  • [ 84648-56-6 ]
  • [ 541-73-1 ]
Reference: [1] Journal of Organic Chemistry, 1983, vol. 48, # 7, p. 955 - 963
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