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[ CAS No. 29049-45-4 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 29049-45-4
Chemical Structure| 29049-45-4
Structure of 29049-45-4 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 29049-45-4 ]

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Product Details of [ 29049-45-4 ]

CAS No. :29049-45-4 MDL No. :MFCD03085861
Formula : C4H4ClN3 Boiling Point : No data available
Linear Structure Formula :- InChI Key :VZPMXMNGPUEPAS-UHFFFAOYSA-N
M.W : 129.55 Pubchem ID :14099144
Synonyms :

Calculated chemistry of [ 29049-45-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 31.45
TPSA : 51.8 ?2

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) : -7.01 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.96
Log Po/w (XLOGP3) : 0.12
Log Po/w (WLOGP) : 0.72
Log Po/w (MLOGP) : -0.05
Log Po/w (SILICOS-IT) : 0.98
Consensus Log Po/w : 0.55

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.27
Solubility : 6.9 mg/ml ; 0.0532 mol/l
Class : Very soluble
Log S (Ali) : -0.76
Solubility : 22.3 mg/ml ; 0.172 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.87
Solubility : 1.74 mg/ml ; 0.0135 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.9

Safety of [ 29049-45-4 ]

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 [ 29049-45-4 ]

* 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.

  • Downstream synthetic route of [ 29049-45-4 ]

[ 29049-45-4 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 7440-44-0 ]
  • [ 934-26-9 ]
  • [ 29049-45-4 ]
YieldReaction ConditionsOperation in experiment
With sodium hydroxide; Step B: 4-amino-6-chloropyridazine A stirred solution of 1.2 grams of <strong>[934-26-9]3-hydrazino-4-amino-6-chloropyridazine</strong> and 15 ml of aqueous 8percent sodium hydroxide solution is heated under reflux for 30 minutes. The reaction mixture is treated with decolorizing carbon and filtered. The filtrate is neutralized with aqueous 50percent acetic acid and the resultant precipitate is collected by filtration. The filter cake is recrystallized from water to yield 0.8 gram of 4-amino-6-chloropyridazine, m.p. 153°-154.5° C.
  • 2
  • [ 207981-46-2 ]
  • [ 29049-45-4 ]
  • N-(6-chloropyridazin-4-yl)-2-fluoro-5-(trifluoromethyl)benzamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
90 mg With pyridine; In dichloromethane; for 24h;Inert atmosphere; The crude compound 7b (393 mg, 1.73 mmol), 6-chloro-4-aminopyridazine (150 mg, 1.15 mmol) and pyridine (458 mg, 5.79 mmol) were dissolved in dichloromethane (5 mL), and the reaction solution was reacted for 24 hours. 50 mL ethyl acetate was added, and the reaction solution was washed with saturated sodium chloride solution, dried over anhydrous sodium sulfate and filtered. The filtrate was concentrated under reduced pressure, and the resulting residue was purified by silica gel column chromatography with eluent system B to obtain the title compound 7c (90 mg, yield: 24%). MS m/z (ESI):320.0 [M+1]
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