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[ CAS No. 52090-89-8 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 52090-89-8
Chemical Structure| 52090-89-8
Chemical Structure| 52090-89-8
Structure of 52090-89-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 52090-89-8 ]

CAS No. :52090-89-8 MDL No. :MFCD01646134
Formula : C6H4ClN3 Boiling Point : -
Linear Structure Formula :- InChI Key :UWUBPQVLQOHMKF-UHFFFAOYSA-N
M.W : 153.57 Pubchem ID :5409027
Synonyms :

Calculated chemistry of [ 52090-89-8 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 38.9
TPSA : 41.57 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) : -6.02 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.12
Log Po/w (XLOGP3) : 1.71
Log Po/w (WLOGP) : 1.61
Log Po/w (MLOGP) : 0.37
Log Po/w (SILICOS-IT) : 2.24
Consensus Log Po/w : 1.41

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.54
Solubility : 0.448 mg/ml ; 0.00291 mol/l
Class : Soluble
Log S (Ali) : -2.2
Solubility : 0.972 mg/ml ; 0.00633 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.14
Solubility : 0.112 mg/ml ; 0.000728 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.56

Safety of [ 52090-89-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 52090-89-8 ]

* 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 [ 52090-89-8 ]
  • Downstream synthetic route of [ 52090-89-8 ]

[ 52090-89-8 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 40851-95-4 ]
  • [ 122-51-0 ]
  • [ 52090-89-8 ]
YieldReaction ConditionsOperation in experiment
59% for 5 h; Reflux Compound 2 (350 g, 2.44 mol) and p-toluenesulfonic acid monohydrate (46.5 g, 0.244 mol) were added to triethyl orthoformate (2100 g, 14.2 mol) and refluxed for 5 hours.After completion of the reaction by TLC, the reaction solution was concentrated and the crude product was quickly purified by column to give Compound 3 (222 g, 1.45 mol). (Yield 59percent) NMR spectrum is shown in FIG. 2.
Reference: [1] Helvetica Chimica Acta, 2007, vol. 90, # 6, p. 1043 - 1068
[2] Patent: CN104860943, 2017, B, . Location in patent: Paragraph 0043-0045
  • 2
  • [ 27048-04-0 ]
  • [ 52090-89-8 ]
Reference: [1] Patent: CN104860943, 2017, B,
  • 3
  • [ 40851-95-4 ]
  • [ 64-18-6 ]
  • [ 52090-89-8 ]
Reference: [1] Recueil des Travaux Chimiques des Pays-Bas, 1949, vol. 68, p. 1013,1024
[2] Chemische Berichte, 1952, vol. 85, p. 1012,1019
  • 4
  • [ 6863-46-3 ]
  • [ 52090-89-8 ]
  • [ 6980-11-6 ]
Reference: [1] Journal of Heterocyclic Chemistry, 1982, vol. 19, # 3, p. 513 - 517
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