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[ CAS No. 20248-64-0 ]

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Chemical Structure| 20248-64-0
Chemical Structure| 20248-64-0
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Product Details of [ 20248-64-0 ]

CAS No. :20248-64-0 MDL No. :MFCD00456308
Formula : C6H6Cl2N2 Boiling Point : -
Linear Structure Formula :- InChI Key :N/A
M.W :177.03 g/mol Pubchem ID :-
Synonyms :

Calculated chemistry of of [ 20248-64-0 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 0.0
Num. H-bond donors : 2.0
Molar Refractivity : 45.27
TPSA : 52.04 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) : -5.69 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.42
Log Po/w (XLOGP3) : 2.38
Log Po/w (WLOGP) : 2.17
Log Po/w (MLOGP) : 2.02
Log Po/w (SILICOS-IT) : 1.7
Consensus Log Po/w : 1.94

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.88
Solubility : 0.233 mg/ml ; 0.00132 mol/l
Class : Soluble
Log S (Ali) : -3.11
Solubility : 0.136 mg/ml ; 0.00077 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.91
Solubility : 0.218 mg/ml ; 0.00123 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.62

Safety of [ 20248-64-0 ]

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

Application In Synthesis of [ 20248-64-0 ]

* 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 [ 20248-64-0 ]

[ 20248-64-0 ] Synthesis Path-Downstream   1~33

  • 1
  • [ 1061716-31-1 ]
  • [ 20248-64-0 ]
  • 2
  • <i>N</i>,<i>N</i>'-dichloro-<i>N</i>,<i>N</i>'-<i>m</i>-phenylene-bis-acetamide [ No CAS ]
  • [ 20248-64-0 ]
  • 3
  • [ 75-44-5 ]
  • [ 20248-64-0 ]
  • [ 5926-53-4 ]
  • 4
  • [ 50-00-0 ]
  • [ 20248-64-0 ]
  • 4,6-dichloro-tetra-<i>N</i>-methyl-<i>m</i>-phenylenediamine [ No CAS ]
  • 5
  • [ 100-05-0 ]
  • [ 20248-64-0 ]
  • 4,6-dichloro-2-(4-nitro-phenylazo)-<i>m</i>-phenylenediamine [ No CAS ]
  • 6
  • [ 20248-64-0 ]
  • [ 95-94-3 ]
  • 8
  • [ 109-04-6 ]
  • [ 20248-64-0 ]
  • 4,6-dichloro-N,N'-bis(2-pyridyl)-1,3-phenylenediamine [ No CAS ]
  • 9
  • [ 20248-64-0 ]
  • [ 4755-77-5 ]
  • [ 53882-23-8 ]
YieldReaction ConditionsOperation in experiment
With triethylamine; In N-methyl-acetamide; water; ethyl acetate; b. Diethyl (4,6-dichloro-m-phenylene)dioxamate To a solution of 31.9 gm. (0.18 mole) of 1,3-diamino-4,6-dichlorobenzene in 75 ml. of dry dimethylformamide is added 300 ml. of dry ethyl acetate and 43.6 gm. (0.432 mole) of triethylamine. The resulting solution is cooled to 0 in an ice-bath. To the stirred solution is added dropwise 59.0 gm. (0.432 mole) of ethyl oxalyl chloride, keeping the temperature below 15. The mixture is stirred in the ice-bath for 1 hour and then allowed to stand at room temperature for 48 hours. Most of the solvents are removed by distillation under reduced pressure. The residue is poured into 1 liter of cold water. The precipitate is removed by filtration and recrystallized from ethanol. There is obtained 55.3 gm. (81%) of long colorless needles melting at 124-5. Analysis Calc'd. for: C14 H14 Cl2 N2 O6 C, 44.58; H, 3.74; Cl, 18.80; N, 7.43. Found: C, 44.67; H, 3.75; Cl, 18.90; N, 7.74.
  • 10
  • [ 4472-44-0 ]
  • [ 20248-64-0 ]
  • 1,3-bis(4,6-dimethyl-2-pyrimidyl)-4,6-dichloro-1,3-phenylenediamine [ No CAS ]
  • 11
  • [ 20248-64-0 ]
  • [ 3698-83-7 ]
  • [ 252265-68-2 ]
  • 1,5-dichloro-2-nitro-4-nitrosobenzene [ No CAS ]
  • 12
  • [ 20248-64-0 ]
  • 2,4-dichloro-5-nitrosoaniline [ No CAS ]
  • 13
  • [ 20248-64-0 ]
  • 2,4-dichloro-5-nitrosoaniline [ No CAS ]
  • 2-amino-3,5-dichloro-6-nitrosophenol [ No CAS ]
  • 14
  • [ 20248-64-0 ]
  • [ 259092-66-5 ]
  • 17
  • N.N'-diacetyl-4-chloro-phenylenediamine-(1.3) [ No CAS ]
  • [ 20248-64-0 ]
  • 18
  • [ 7647-01-0 ]
  • [ 64-17-5 ]
  • [ 100-05-0 ]
  • [ 20248-64-0 ]
  • 4,6-dichloro-2-(4-nitro-phenylazo)-<i>m</i>-phenylenediamine [ No CAS ]
  • 19
  • [ 140-89-6 ]
  • [ 20248-64-0 ]
  • [ 92707-26-1 ]
YieldReaction ConditionsOperation in experiment
In N,N-dimethyl-formamide; at 150℃; for 72.0h; Preparation of B-5a:A solution of 2,4-dichloro-5-amino-aniline (4.1 g, 23.2 mmol) in DMF (50 mL) is combined with potassium-ethylxanthogenate and stirred for 3 days at 150 0C. After cooling to RT the mixture is diluted with ice water and acidified with aqueous HCl. The precipitate is filtered off and dried in vacuo until a constant weight is obtained. The title compound is used in the next reaction without further purification (HPLC tRet = 3.9 min; MS [M+H]+: m/z = 261).
  • 20
  • [ 20248-64-0 ]
  • 7-(2-pyridylamino)pyrido<1,2-a>benzimidazole [ No CAS ]
  • 21
  • [ 20248-64-0 ]
  • dipyrido<1,2-a:1',2'-a'>benzo<1,2-d:5,4-d'>diimidazole [ No CAS ]
  • 22
  • [ 20248-64-0 ]
  • 7-(2-pyridylamino)-8-chloropyrido<1,2-a>benzimidazole [ No CAS ]
  • 23
  • [ 20248-64-0 ]
  • [ 259092-67-6 ]
  • 24
  • [ 20248-64-0 ]
  • [ 259092-69-8 ]
  • 25
  • [ 20248-64-0 ]
  • [ 259092-68-7 ]
  • 26
  • [ 20248-64-0 ]
  • [ 252265-71-7 ]
  • 27
  • [ 20248-64-0 ]
  • [ 252265-73-9 ]
  • 28
  • [ 20248-64-0 ]
  • [ 252265-72-8 ]
  • 29
  • [ 20248-64-0 ]
  • [ 259092-70-1 ]
  • 31
  • [ 20248-64-0 ]
  • [ 244081-24-1 ]
  • 32
  • [ 20248-64-0 ]
  • [ 252265-74-0 ]
  • 33
  • [ 20248-64-0 ]
  • [ 259092-71-2 ]
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