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[ CAS No. 107228-53-5 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 107228-53-5
Chemical Structure| 107228-53-5
Chemical Structure| 107228-53-5
Structure of 107228-53-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 107228-53-5 ]

CAS No. :107228-53-5 MDL No. :MFCD17014878
Formula : C8H10Cl2N2 Boiling Point : -
Linear Structure Formula :- InChI Key :NSDLGPQCQNDHHB-UHFFFAOYSA-N
M.W : 205.08 Pubchem ID :13755462
Synonyms :

Calculated chemistry of [ 107228-53-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.5
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 51.6
TPSA : 25.78 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) : -5.17 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.5
Log Po/w (XLOGP3) : 3.36
Log Po/w (WLOGP) : 2.91
Log Po/w (MLOGP) : 2.52
Log Po/w (SILICOS-IT) : 3.67
Consensus Log Po/w : 2.99

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.47
Solubility : 0.0701 mg/ml ; 0.000342 mol/l
Class : Soluble
Log S (Ali) : -3.58
Solubility : 0.054 mg/ml ; 0.000263 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.47
Solubility : 0.00689 mg/ml ; 0.0000336 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.23

Safety of [ 107228-53-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 107228-53-5 ]

* 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 [ 107228-53-5 ]

[ 107228-53-5 ] Synthesis Path-Downstream   1~2

YieldReaction ConditionsOperation in experiment
0.09 g (9%) 4 3,6-Dichloro-4,5-diethylpyridazine EXAMPLE 4 3,6-Dichloro-4,5-diethylpyridazine Yield=0.09 g (9%). MP=105°-110°.
  • 2
  • [ 141-30-0 ]
  • [ 802294-64-0 ]
  • [ 107228-54-6 ]
  • [ 107228-53-5 ]
YieldReaction ConditionsOperation in experiment
Stage #1: 3,6-dichlorpyridazine; propionic acid With ammonium peroxydisulfate; sulfuric acid; silver nitrate In water at 60 - 70℃; Inert atmosphere; Stage #2: With ammonium hydroxide In water Cooling with ice; W4.003; W4.014 3,6-Dichloropyridazine (10 g), silver nitrate (5.7 g) and propionic acid (7.5 ml) were initially charged in water (125 ml) and, at 50° C., concentrated sulfuric acid (11 ml) was added dropwise. After the addition, the reaction mixture was heated to 60° C. and a solution of ammonium persulfate (46 g) in water (125 ml) was slowly added dropwise within 20 min. After the addition, the mixture was heated to 70° C. for 30 min. After standing overnight, the reaction mixture was poured onto ice/water and adjusted to pH7 with 25% ammonium hydroxide solution. Then the mixture was extracted three times with dichloromethane. The combined organic phases were dried over sodium sulfate and, after the desiccant had been filtered off, dried under reduced pressure. The residue was purified by means of preparative HPLC (met. C). The product fractions, each of them clean, were combined, freed of the acetonitrile under reduced pressure and extracted three times with dichloromethane. The combined organic phases were dried over sodium sulfate and, after the desiccant had been filtered off, dried under reduced pressure. 6.6 g of 3,6-dichloro-4-ethylpyridazine and 3.0 g of 3,6-dichloro-4,5-diethylpyridazine were obtained.3,6-Dichloro-4-ethylpyridazine, W4.003 LC-MS rt: 0.83 min [M+H]+: 177.1 (met. b)3,6-Dichloro-4,5-diethylpyridazine, W4.014 LC-MS rt: 1.02 min [M+H]+: 205.1 (met. b)
Stage #1: 3,6-dichlorpyridazine; propionic acid With ammonium peroxydisulfate; sulfuric acid; silver nitrate In water at 50 - 70℃; Stage #2: With ammonium hydroxide In water W4.003; W4.014 W4; W4.003 and W4.014; 3,6-Dichloro-4-ethylpyridazine and 3,6-dichloro-4,5-diethylpyridazine; In analogy to: Samaritoni, Org. Prep. Proc. Int. 117 (1988); 3,6-Dichloropyridazine (10 g), silver nitrate (5.7 g) and propionic acid (7.5 ml) were initially charged in water (125 ml) and, at 50° C., concentrated sulfuric acid (11 ml) was added dropwise. After the addition, the reaction mixture was heated to 60° C. and a solution of ammonium persulfate (46 g) in water (125 ml) was slowly added dropwise within 20 min. After the addition, the mixture was heated to 70° C. for 30 min. After standing overnight, the reaction mixture was poured onto ice/water and adjusted to pH7 with 25% ammonium hydroxide solution. Then the mixture was extracted three times with dichloromethane. The combined organic phases were dried over sodium sulfate and, after the desiccant had been filtered off, dried under reduced pressure. The residue was purified by means of preparative HPLC (met. C). The product fractions, each of them clean, were combined, freed of the acetonitrile under reduced pressure and extracted three times with dichloromethane. The combined organic phases were dried over sodium sulfate and, after the desiccant had been filtered off, dried under reduced pressure. 6.6 g of 3,6-dichloro-4-ethylpyridazine and 3.0 g of 3,6-dichloro-4,5-diethylpyridazine were obtained. 3,6-Dichloro-4-ethylpyridazine, W4.003 LC-MS rt: 0.83 min [M+H]+: 177.1 (met. b) 3,6-Dichloro-4,5-diethylpyridazine, W4.014 LC-MS rt: 1.02 min [M+H]+: 205.1 (met. b)
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