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[ CAS No. 51984-62-4 ] {[proInfo.proName]}

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Chemical Structure| 51984-62-4
Chemical Structure| 51984-62-4
Structure of 51984-62-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 51984-62-4 ]

CAS No. :51984-62-4 MDL No. :MFCD16556270
Formula : C6H5ClN2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :KEQYIUZGVFBSNL-UHFFFAOYSA-N
M.W : 172.57 Pubchem ID :19010912
Synonyms :

Calculated chemistry of [ 51984-62-4 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.17
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 43.04
TPSA : 58.71 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) : -6.14 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.42
Log Po/w (XLOGP3) : 1.71
Log Po/w (WLOGP) : 1.95
Log Po/w (MLOGP) : 1.03
Log Po/w (SILICOS-IT) : 0.3
Consensus Log Po/w : 1.28

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.32
Solubility : 0.817 mg/ml ; 0.00473 mol/l
Class : Soluble
Log S (Ali) : -2.56
Solubility : 0.477 mg/ml ; 0.00276 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.4
Solubility : 0.679 mg/ml ; 0.00394 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.93

Safety of [ 51984-62-4 ]

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 [ 51984-62-4 ]

* 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 [ 51984-62-4 ]
  • Downstream synthetic route of [ 51984-62-4 ]

[ 51984-62-4 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 22353-40-8 ]
  • [ 13061-96-6 ]
  • [ 51984-62-4 ]
YieldReaction ConditionsOperation in experiment
344 mg With tetrakis(triphenylphosphine) palladium(0); caesium carbonate In 1,4-dioxane at 100℃; for 6 h; Cesium carbonate (338 mg), methylboronic acid (47 mg), and tetrakis(triphenylphosphine)palladium (60 mg) were added to a 1,4-dioxane (3 ml) solution containing 2,3-dichloro-5-nitropyridine (100 mg), followed by stirring at 100°C for 6 hours.
The reaction solution was adjusted to room temperature, and water was added, followed by extraction with ethyl acetate.
The resultant was washed with saturated saline and dried over anhydrous sodium sulfate, the solvent was distilled away under reduced pressure, and 3-chloro-2-methyl-5-nitropyridine (344 mg) was thus obtained.
Reference: [1] Patent: EP2589592, 2018, B1, . Location in patent: Paragraph 1190; 1191
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