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[ CAS No. 98083-43-3 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 98083-43-3
Chemical Structure| 98083-43-3
Chemical Structure| 98083-43-3
Structure of 98083-43-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 98083-43-3 ]

CAS No. :98083-43-3 MDL No. :MFCD11109546
Formula : C9H7ClN2O Boiling Point : -
Linear Structure Formula :- InChI Key :LNRWUGNNZNFPPR-UHFFFAOYSA-N
M.W : 194.62 Pubchem ID :11615342
Synonyms :

Calculated chemistry of [ 98083-43-3 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.11
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 51.23
TPSA : 34.89 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) : -6.01 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.1
Log Po/w (XLOGP3) : 2.08
Log Po/w (WLOGP) : 2.35
Log Po/w (MLOGP) : 2.19
Log Po/w (SILICOS-IT) : 1.9
Consensus Log Po/w : 2.12

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.8
Solubility : 0.306 mg/ml ; 0.00157 mol/l
Class : Soluble
Log S (Ali) : -2.44
Solubility : 0.703 mg/ml ; 0.00361 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.04
Solubility : 0.177 mg/ml ; 0.00091 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.67

Safety of [ 98083-43-3 ]

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 [ 98083-43-3 ]

* 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 [ 98083-43-3 ]
  • Downstream synthetic route of [ 98083-43-3 ]

[ 98083-43-3 ] Synthesis Path-Upstream   1~9

  • 1
  • [ 98083-43-3 ]
  • [ 698-26-0 ]
Reference: [1] Chemische Berichte, 1922, vol. 55, p. 1141,1157
[2] Liebigs Annalen der Chemie, 1980, # 6, p. 908 - 927
  • 2
  • [ 53165-18-7 ]
  • [ 98083-43-3 ]
Reference: [1] Tetrahedron Letters, 2006, vol. 47, # 1, p. 43 - 46
  • 3
  • [ 108-24-7 ]
  • [ 95-69-2 ]
  • [ 98083-43-3 ]
Reference: [1] Liebigs Annalen der Chemie, 1980, # 6, p. 908 - 927
  • 4
  • [ 95-69-2 ]
  • [ 98083-43-3 ]
Reference: [1] Pharmazie, 1985, vol. 40, # 2, p. 105 - 108
  • 5
  • [ 698-26-0 ]
  • [ 108-24-7 ]
  • [ 98083-43-3 ]
Reference: [1] Pharmazie, 1985, vol. 40, # 2, p. 105 - 108
[2] Chemische Berichte, 1920, vol. 53, p. 1213,1216, 1227
  • 6
  • [ 13436-49-2 ]
  • [ 98083-43-3 ]
Reference: [1] Chemische Berichte, 1922, vol. 55, p. 1141,1157
  • 7
  • [ 61495-07-6 ]
  • [ 98083-43-3 ]
Reference: [1] Chemische Berichte, 1920, vol. 53, p. 1213,1216, 1227
  • 8
  • [ 98083-44-4 ]
  • [ 98083-43-3 ]
Reference: [1] Chemische Berichte, 1920, vol. 53, p. 1213,1216, 1227
  • 9
  • [ 13436-49-2 ]
  • [ 7782-50-5 ]
  • [ 64-19-7 ]
  • [ 98083-43-3 ]
Reference: [1] Chemische Berichte, 1922, vol. 55, p. 1141,1157
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