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[ CAS No. 50709-35-8 ] {[proInfo.proName]}

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Chemical Structure| 50709-35-8
Chemical Structure| 50709-35-8
Structure of 50709-35-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 50709-35-8 ]

CAS No. :50709-35-8 MDL No. :MFCD00052266
Formula : C6H7Cl3N2 Boiling Point : -
Linear Structure Formula :- InChI Key :RQZTURFFWSJCMT-UHFFFAOYSA-N
M.W : 213.49 Pubchem ID :3084937
Synonyms :

Calculated chemistry of [ 50709-35-8 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 2.0
Molar Refractivity : 50.63
TPSA : 38.05 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) : -5.32 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 3.22
Log Po/w (WLOGP) : 2.89
Log Po/w (MLOGP) : 2.88
Log Po/w (SILICOS-IT) : 1.64
Consensus Log Po/w : 2.13

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.53
Solubility : 0.063 mg/ml ; 0.000295 mol/l
Class : Soluble
Log S (Ali) : -3.69
Solubility : 0.0434 mg/ml ; 0.000203 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.32
Solubility : 0.102 mg/ml ; 0.00048 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.73

Safety of [ 50709-35-8 ]

Signal Word:Danger Class:8
Precautionary Statements:P280-P305+P351+P338-P310 UN#:3261
Hazard Statements:H314 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 50709-35-8 ]

* 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 [ 50709-35-8 ]
  • Downstream synthetic route of [ 50709-35-8 ]

[ 50709-35-8 ] Synthesis Path-Upstream   1~3

  • 1
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  • [ 50709-35-8 ]
YieldReaction ConditionsOperation in experiment
71% With sodium nitrite In hydrogenchloride; water EXAMPLE 8
Preparation of 2,5-dichlorophenylhydrazine Hydrochloride
Concentrated HCl (120 ml, 32percent, 1.2 moles) was charged to a 500 ml flask under a nitrogen atmosphere and cooled down to -2 to 0° C. 2,5-Dichloroaniline (20 g, 123 mmoles) was added in one portion as a solid.
The reaction mixture was re-cooled to -2 to 0° C. and sodium nitrite (10.2 g, 0.148 moles) dissolved in water (20 ml) was added dropwise to the acidic solution through an addition funnel over a period of 1 hour at -2 to 0° C.
The resulting mixture was stirred for 1 hour at -2 to 0° C. L-Ascorbic acid (22.8 g, 0.129 moles) was then added portionwise as a solid over a period of 1 hour at -2 to 0° C.
The reaction was allowed to come to room temperature (18-20° C.) over a period of 10 minutes, then heated at 40° C. and stirred for 2 hours at this temperature.
The resultant slurry was cooled to room temperature (18-20° C.) and water (50 ml) was added.
The mixture was stirred 16 hours at 20-25° C., then filtered and the solid was washed with water to afford 110 g of wet oxalic acid intermediate.
One hundred eight grams of wet oxalic acid intermediate product were suspended in concentrated HCl (160 ml) and water (90 ml) and stirred at 90° C. for 2 hours.
The orange suspension was cooled and stirred for 16 hours at 20-25° C.
The solid was filtered and dried to constant weight, resulting in 22.4 g of 2,5-dichlorophenylhydrazine.HCl.xH2O (x=2-3) as an orange solid (HPLC purity calculated as area percent:
98.3percent; 71percent overall molar yield based on a molecular weight of 260.34 for 2,5-dichlorophenylhydrazine monohydrochloride with 2.6 molecules of crystallization water).
Reference: [1] Patent: US2002/82274, 2002, A1,
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Reference: [1] Journal of Medicinal Chemistry, 2004, vol. 47, # 26, p. 6603 - 6608
  • 3
  • [ 89-61-2 ]
  • [ 50709-35-8 ]
Reference: [1] Journal of Medicinal Chemistry, 2004, vol. 47, # 26, p. 6603 - 6608
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