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[ CAS No. 54718-39-7 ] 2,5,6-Trichloronicotinic acid

Cat. No.: A501134
Chemical Structure| 54718-39-7
Chemical Structure| 54718-39-7
Structure of 54718-39-7 * Storage: Sealed in dry,2-8°C
Purity Size Price USA Stock *0-1 Day Global Stock *5-7 Days Quantity
97% 250mg $5.00 Inquiry Inquiry
97% 1g $12.00 Inquiry Inquiry
97% 5g $50.00 Inquiry Inquiry
97% 10g $95.00 Inquiry Inquiry
97% 25g $219.00 Inquiry Inquiry
97% 100g $619.00 Inquiry Inquiry

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Product Details of [ 54718-39-7 ]

CAS No. :54718-39-7 MDL No. :MFCD02070018
Formula : C6H2Cl3NO2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :XMJRZCYSCMZVJQ-UHFFFAOYSA-N
M.W : 226.44 Pubchem ID :4190038
Synonyms :

Calculated chemistry of [ 54718-39-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 46.23
TPSA : 50.19 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.6 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.31
Log Po/w (XLOGP3) : 2.93
Log Po/w (WLOGP) : 2.74
Log Po/w (MLOGP) : 0.67
Log Po/w (SILICOS-IT) : 2.71
Consensus Log Po/w : 2.07

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -3.39
Solubility : 0.0914 mg/ml ; 0.000404 mol/l
Class : Soluble
Log S (Ali) : -3.65
Solubility : 0.0512 mg/ml ; 0.000226 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.25
Solubility : 0.126 mg/ml ; 0.000557 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.84

Safety of [ 54718-39-7 ]

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

Application In Synthesis of [ 54718-39-7 ]

* 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.

  • Downstream synthetic route of [ 54718-39-7 ]

[ 54718-39-7 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 54718-39-7 ]
  • [ 135124-71-9 ]
  • 5,6-dichloro-2-((5-cyanopyridin-3-yl)methoxy)nicotinic acid [ No CAS ]
YieldReaction ConditionsOperation in experiment
To a solution of <strong>[135124-71-9]5-(hydroxymethyl)nicotinonitrile</strong> (1.51 g, 9.7 mmol, 1 equiv) in THF (10 mL) at0 C was added NaH (292 mg, 12.2 mmol, 1.25 equiv). After an additional 20 minutes of stirring theslurry was added to a stirred solution of 2,5,6-trichloronicotinic acid (2.2 g, 9.7 mmol, 1 equiv) in THF at0 C. The solution was slowly allowed to warm to room temperature and stirred for 1 hour. The reactionmixture was then acidified with 1 M HC1 and the precipitated 5,6-dichloro-2-((5-cyanopyridin-3-yl)methoxy)nicotinic acid was collected by vacuum filtration.
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