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[ CAS No. 21397-08-0 ] {[proInfo.proName]}

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Chemical Structure| 21397-08-0
Chemical Structure| 21397-08-0
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Product Details of [ 21397-08-0 ]

CAS No. :21397-08-0 MDL No. :MFCD03407961
Formula : C6H5ClFN Boiling Point : No data available
Linear Structure Formula :- InChI Key :FJKIADFDXOCBRV-UHFFFAOYSA-N
M.W : 145.56 Pubchem ID :88884
Synonyms :

Calculated chemistry of [ 21397-08-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 35.81
TPSA : 26.02 ?2

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) : -5.53 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.57
Log Po/w (XLOGP3) : 2.33
Log Po/w (WLOGP) : 2.49
Log Po/w (MLOGP) : 2.51
Log Po/w (SILICOS-IT) : 2.21
Consensus Log Po/w : 2.22

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.7
Solubility : 0.288 mg/ml ; 0.00198 mol/l
Class : Soluble
Log S (Ali) : -2.52
Solubility : 0.444 mg/ml ; 0.00305 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.91
Solubility : 0.179 mg/ml ; 0.00123 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.27

Safety of [ 21397-08-0 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P305+P351+P338 UN#:
Hazard Statements:H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 21397-08-0 ]

* 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 [ 21397-08-0 ]

[ 21397-08-0 ] Synthesis Path-Upstream   1~10

  • 1
  • [ 21397-07-9 ]
  • [ 21397-08-0 ]
Reference： [1] Journal of Organic Chemistry, 2011, vol. 76, # 9, p. 3416 - 3437
[2] Journal of Medicinal Chemistry, 1969, vol. 12, p. 195 - 196
[3] Patent: US4128666, 1978, A,
  • 2
  • [ 59255-94-6 ]
  • [ 7772-99-8 ]
  • [ 21397-08-0 ]
Reference： [1] Patent: US6500863, 2002, B1,
  • 3
  • [ 102940-86-3 ]
  • [ 21397-08-0 ]
Reference： [1] Patent: US2003/216375, 2003, A1,
  • 4
  • [ 95-51-2 ]
  • [ 21397-08-0 ]
Reference： [1] Patent: EP430434, 1991, A2,
  • 5
  • [ 1287791-75-6 ]
  • [ 21397-08-0 ]
Reference： [1] Journal of Organic Chemistry, 2011, vol. 76, # 9, p. 3416 - 3437
  • 6
  • [ 602-03-9 ]
  • [ 21397-08-0 ]
Reference： [1] Journal of Medicinal Chemistry, 1969, vol. 12, p. 195 - 196
  • 7
  • [ 863870-76-2 ]
  • [ 21397-08-0 ]
Reference： [1] Journal of Organic Chemistry, 2011, vol. 76, # 9, p. 3416 - 3437
  • 8
  • [ 1287791-65-4 ]
  • [ 21397-08-0 ]
Reference： [1] Journal of Organic Chemistry, 2011, vol. 76, # 9, p. 3416 - 3437
  • 9
  • [ 402-67-5 ]
  • [ 21397-08-0 ]
Reference： [1] Journal of Organic Chemistry, 2011, vol. 76, # 9, p. 3416 - 3437
  • 10
  • [ 205187-05-9 ]
  • [ 21397-08-0 ]
Reference： [1] Journal of Organic Chemistry, 2011, vol. 76, # 9, p. 3416 - 3437
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