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[ CAS No. 20776-63-0 ] {[proInfo.proName]}

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Chemical Structure| 20776-63-0
Chemical Structure| 20776-63-0
Structure of 20776-63-0 * Storage: {[proInfo.prStorage]}

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Product Details of [ 20776-63-0 ]

CAS No. :20776-63-0 MDL No. :MFCD03618451
Formula : C7H5Cl2NO2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :VNOYJBSEORILIE-UHFFFAOYSA-N
M.W : 206.03 Pubchem ID :290498
Synonyms :

Calculated chemistry of [ 20776-63-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 47.83
TPSA : 63.32 ?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) : -5.73 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.08
Log Po/w (XLOGP3) : 2.57
Log Po/w (WLOGP) : 2.28
Log Po/w (MLOGP) : 1.07
Log Po/w (SILICOS-IT) : 1.8
Consensus Log Po/w : 1.76

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -3.04
Solubility : 0.188 mg/ml ; 0.000911 mol/l
Class : Soluble
Log S (Ali) : -3.55
Solubility : 0.0584 mg/ml ; 0.000283 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.65
Solubility : 0.461 mg/ml ; 0.00224 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.35

Safety of [ 20776-63-0 ]

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

Application In Synthesis of [ 20776-63-0 ]

* 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 [ 20776-63-0 ]

[ 20776-63-0 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 18711-15-4 ]
  • [ 20776-63-0 ]
YieldReaction ConditionsOperation in experiment
82% With sodium hydroxide; dihydrogen peroxide; In water; for 2h; At room temperature, to a solution of the intermediate I-2 (5.0 g, 23.1 mmol) prepared by the above peparation example I(2) in 75 mL 1N NaOH (aq) was added portionwise hydrogen peroxide (28% v/v, 10 mL). The reaction mixture was filtered after stirring for 2 hours to remove insoluble dark brown solid. The filterate was then carefully acidified to pH 2 by conc. hydrochloric acid. The formed yellow precipitates were collected, washed with water, and dried in vacuo. The objective compound (3.90 g, 82%) was obtained as ivory-colored solid by recrystalization from benzene: TLC Rf=0.1 (EtOAc:n-hexane=1:1); m.p. 188-189 C.; 1H NMR (DMSO-d6) delta 6.76 (d, J=1.9 Hz, 1H, ArH), 6.85 (d, J=1.9 Hz, 1H, ArH); MS (EI) m/e 206 [M+], 162 [M+-CO2].
82% 3) Intermediate I-3; 2-amino-4,6-dichloro benzoic acid; At room temperature, to a solution of the intermediate I-2 (5.0 g, 23.1 mmol) prepared by the above peparation example I(2) in 75 mL 1N NaOH (aq) was added portionwise hydrogen peroxide (28 % v/v, 10 mL). The reaction mixture was filtered after stirring for 2 hours to remove insoluble dark brown solid. The filterate was then carefully acidified to pH 2 by conc. hydrochloric acid. The formed yellow precipitates were collected, washed with water, and dried in vacuo. The objective compound (3.90 g, 82 %) was obtained as ivory-colored solid by recrystalization from benzene: TLC Rf = 0.1 (EtOAc:n-hexane = 1:1); m.p. 188 - 189 C; 1H NMR (DMSO-d6) delta 6.76 (d, J = 1. 9 Hz, 1H, ArH), 6.85 (d, J = 1. 9 Hz, 1H, ArH); MS(EI) m/e 206[M+], 162[M+-CO2].
82% Step 3: Preparation of 2-amino-4,6-dichlorobenzoic acidTo a solution of 4,6-dihloro-lH-indole-2,3-dione (5.0 g, 23.1 mmol) in 75 ml of 1 N <n="28"/>NaOH was partially added hydrogen peroxide (28 % v/v, 10 ml) at room temperature. After stirring the mixture for 2 hours, an insoluble dark brown solid was removed by filtration. The filtrate was acidified with a cone, hydrochloric acid to a pH of 2. The yellow precipitate thus formed was harvested, washed with distilled water, and dried in a vacuum. Recrystallization in benzene produced the title compound as an ivory solid (3.90 g, 82%).TLC Rf= 0.1 (ethylacetate : n-hexane = 1:1); m.p. 188 - 189 C;1HNMR (DMSO-de) delta 6.76 (d, IH5J= 1.9 Hz5 ArH), 6.85 (d, IH5J= 1.9 Hz5 ArH);MS(EI) m/e 206 [M+], 162 [M+-CO2].
82% Step 3 Preparation of 2-amino-4,6-dichlorobenzoic acid To a solution of 4,6-dihloro-1H-indole-2,3-dione (5.0 g, 23.1 mmol) in 75 ml of 1 N NaOH was partially added hydrogen peroxide (28% v/v, 10 ml) at room temperature. After stirring the mixture for 2 hours, an insoluble dark brown solid was removed by filtration. The filtrate was acidified with a cone, hydrochloric acid to a pH of 2. The yellow precipitate thus formed was harvested, washed with distilled water, and dried in a vacuum. Recrystallization in benzene produced the title compound as an ivory solid (3.90 g, 82%). TLC Rf=0.1 (ethylacetate: n-hexane=1:1); m.p. 188-189 C.; 1H NMR (DMSO-d6) delta 6.76 (d, 1H, J=1.9 Hz, ArH), 6.85 (d, 1H, J=1.9 Hz, ArH); MS (EI) m/e 206 [M+], 162 [M+-CO2].

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