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[ CAS No. 54-05-7 ] {[proInfo.proName]}

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Chemical Structure| 54-05-7
Chemical Structure| 54-05-7
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Product Details of [ 54-05-7 ]

CAS No. :54-05-7 MDL No. :MFCD00024009
Formula : C18H26ClN3 Boiling Point : -
Linear Structure Formula :- InChI Key :WHTVZRBIWZFKQO-UHFFFAOYSA-N
M.W : 319.87 Pubchem ID :2719
Synonyms :
NSC-187208;CHQ;CQ

Calculated chemistry of [ 54-05-7 ]

Physicochemical Properties

Num. heavy atoms : 22
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.5
Num. rotatable bonds : 8
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 97.41
TPSA : 28.16 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -4.96 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.95
Log Po/w (XLOGP3) : 4.63
Log Po/w (WLOGP) : 4.62
Log Po/w (MLOGP) : 3.2
Log Po/w (SILICOS-IT) : 4.32
Consensus Log Po/w : 4.15

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.55
Solubility : 0.00905 mg/ml ; 0.0000283 mol/l
Class : Moderately soluble
Log S (Ali) : -4.95
Solubility : 0.00361 mg/ml ; 0.0000113 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -6.92
Solubility : 0.0000386 mg/ml ; 0.000000121 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.76

Safety of [ 54-05-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338-P310 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 54-05-7 ]

* 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 [ 54-05-7 ]
  • Downstream synthetic route of [ 54-05-7 ]

[ 54-05-7 ] Synthesis Path-Upstream   1~9

  • 1
  • [ 98519-65-4 ]
  • [ 140-80-7 ]
  • [ 54-05-7 ]
Reference: [1] Journal of Organic Chemistry, 2007, vol. 72, # 6, p. 2232 - 2235
  • 2
  • [ 50-63-5 ]
  • [ 54-05-7 ]
Reference: [1] Journal of Inorganic Biochemistry, 2014, vol. 133, p. 40 - 49
[2] Chemical Communications, 2014, vol. 50, # 89, p. 13765 - 13768
  • 3
  • [ 86-98-6 ]
  • [ 140-80-7 ]
  • [ 54-05-7 ]
Reference: [1] Advanced Synthesis and Catalysis, 2015, vol. 357, # 1, p. 185 - 195
[2] Journal of Heterocyclic Chemistry, 1997, vol. 34, # 1, p. 315 - 320
  • 4
  • [ 86-99-7 ]
  • [ 54-05-7 ]
Reference: [1] Journal of Organic Chemistry, 2007, vol. 72, # 6, p. 2232 - 2235
[2] Journal of Heterocyclic Chemistry, 1997, vol. 34, # 1, p. 315 - 320
  • 5
  • [ 108-42-9 ]
  • [ 54-05-7 ]
Reference: [1] Journal of Organic Chemistry, 2007, vol. 72, # 6, p. 2232 - 2235
  • 6
  • [ 86-47-5 ]
  • [ 54-05-7 ]
Reference: [1] Journal of Heterocyclic Chemistry, 1997, vol. 34, # 1, p. 315 - 320
  • 7
  • [ 16600-22-9 ]
  • [ 54-05-7 ]
Reference: [1] Journal of Heterocyclic Chemistry, 1997, vol. 34, # 1, p. 315 - 320
  • 8
  • [ 3412-99-5 ]
  • [ 54-05-7 ]
Reference: [1] Journal of Heterocyclic Chemistry, 1997, vol. 34, # 1, p. 315 - 320
  • 9
  • [ 114422-77-4 ]
  • [ 54-05-7 ]
  • [ 607-14-7 ]
Reference: [1] Journal of the American Chemical Society, 1988, vol. 110, # 13, p. 4391 - 4395
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