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[ CAS No. 41052-75-9 ] {[proInfo.proName]}

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Chemical Structure| 41052-75-9
Chemical Structure| 41052-75-9
Structure of 41052-75-9 * Storage: {[proInfo.prStorage]}

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Product Details of [ 41052-75-9 ]

CAS No. :41052-75-9 MDL No. :MFCD00012928
Formula : C6H8Cl2N2 Boiling Point : -
Linear Structure Formula :ClC6H4NHNH3Cl InChI Key :ADODRSVGNHNKAT-UHFFFAOYSA-N
M.W : 179.05 Pubchem ID :443287
Synonyms :

Calculated chemistry of [ 41052-75-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
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 : 44.51
TPSA : 38.05 ?2

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.55 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 2.59
Log Po/w (WLOGP) : -1.45
Log Po/w (MLOGP) : 2.29
Log Po/w (SILICOS-IT) : 1.01
Consensus Log Po/w : 0.89

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -2.96
Solubility : 0.196 mg/ml ; 0.0011 mol/l
Class : Soluble
Log S (Ali) : -3.04
Solubility : 0.164 mg/ml ; 0.000916 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.68
Solubility : 0.373 mg/ml ; 0.00208 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.46

Safety of [ 41052-75-9 ]

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

Application In Synthesis of [ 41052-75-9 ]

* 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 [ 41052-75-9 ]

[ 41052-75-9 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 617-35-6 ]
  • [ 41052-75-9 ]
  • [ 43142-64-9 ]
YieldReaction ConditionsOperation in experiment
With PPA; sodium bicarbonate; sulfuric acid; In ethanol; Example 39 (7-Chloro-1H-indol-2-yl)-(4-methyl-piperazin-1-yl)-methanone 2-Chlorophenylhydrazine hydrochloride (0.5 g) in ethanol (25 mL) was treated with ethylpyruvate (0.324 g) and concentrated sulfuric acid (3 drops). The mixture was stirred at ambient temperature for five min and treated with polyphosphoric acid (0.5 g). The mixture was heated at reflux temperature for 24 h whereupon additional polyphosphoric acid (0.5 g) was added and heating continued for a further 48 h. The reaction mixture was cooled to ambient temperature and concentrated under reduced pressure. The residue was partitioned between ethyl acetate and water and the pH of the aqueous layer adjusted to neutrality by addition of saturated sodium hydrogen carbonate solution. The organic fraction was separated, washed with brine, dried over magnesium sulfate, filtered, and concentrated. The residue was purified via silica gel chromatography (5-10% ethyl acetate/hexane) to give 7-Chloro-1H-indole-2-carboxylic acid ethyl ester (0.227 g). This material (0.102 g) was used without further purification.
With PPA;sulfuric acid; In ethanol; at 20℃; for 72h;Heating / reflux; 2-Chlorophenylhydrazine hydrochloride (0.5 g) in ethanol (25 mL) was treated with [ETHYLPYRUVATE] (0.324 g) and concentrated sulfuric acid (3 drops). The mixture was stirred at ambient temperature for five min and treated with polyphosphoric acid (0.5 g). The mixture was heated at reflux temperature for 24 h whereupon additional polyphosphoric acid (0.5 g) was added and heating continued for a further 48 h. The reaction mixture was cooled to ambient temperature and concentrated under reduced pressure. The residue was partitioned between ethyl acetate and water and the pH of the aqueous layer adjusted to neutrality by addition of saturated sodium hydrogen carbonate solution. The organic fraction was separated, washed with brine, dried over magnesium sulfate, filtered, and concentrated. The residue was purified via silica gel chromatography (5-10% ethyl acetate/hexane) to give [7-CHLORO-1 H-] indole-2-carboxylic acid ethyl ester (0.227 g). This material (0.102 g) was used without further purification. The ester was treated with 1 M lithium hydroxide in ethanol (5 mL) followed by water {3 mL) and stirred at ambient temperature for 18 h. The solution was acidified with 10% hydrochloric acid, diluted with water and extracted with ethyl acetate. The organic extracts were washed with brine, dried over magnesium sulfate, filtered, and concentrated to afford give 7- [CHLORO-1 H-INDOLE-2-CARBOXYLIC ACID] (0.089 g). This material (0.089 g), was treated with HATU (0.259 g), HOAT (0.093 g), N, [N-DIISOPROPYLETHYLAMINE] (0.158 mL) and N-methylpiperazine (0.05 mL) in DMF (0. [6] mL) and stirred at ambient temperature for 18 h. The reaction mixture was concentrated under reduced pressure. The residue was dissolved in ethyl acetate, washed with 1 M hydrochloric acid, saturated sodium hydrogencarbonate solution and then brine, dried over magnesium sulfate, filtered, and concentrated under reduced pressure. The residue was purified via silica gel chromatography (2-10% 2 M ammonia in [METHANOL/DICHLOROMETHANE)] to give the title compound (0.56 g).'H NMR (400 MHz, [CDCI3)] : [8] 9.17 [(BR S, 1 H),] 7.47 (d, J = 8.1 Hz, [1H),] 7.21 (dd, J = 7.6, 0.8 Hz, 1 H), 7.01 (t, J = 7.8 Hz, 1 H), 6.73 (d, J = 2.3 Hz, 1 H), 3.88 {br m, 4H), 2.45 (t, J = 5.1 Hz, 4H), 2.29 (s, 3H).
2-Chlorophenylhydrazine hydrochloride (0.5 g) in ethanol (25 mL) was treated with ethylpyruvate (0.324 g) and concentrated sulfuric acid (3 drops). The mixture was stirred at ambient temperature for five min and treated with polyphosphoric acid (0.5 g). The mixture was heated at reflux temperature for 24 h whereupon additional polyphosphoric acid (0.5 g) was added and heating continued for a further 48 h. The reaction mixture was cooled to ambient temperature and concentrated under reduced pressure. The residue was partitioned between ethyl acetate and water and the pH of the aqueous layer adjusted to neutrality by addition of saturated sodium hydrogen carbonate solution. The organic fraction was separated, washed with brine, dried over magnesium sulfate, filtered, and concentrated. The residue was purified via silica gel chromatography (5-10% ethyl acetate/hexane) to give 7-Chloro-1 H-indole-2-carboxylic acid ethyl ester (0.227 g). This material (0.102 g) was used without further purification. The ester was treated with 1 M lithium hydroxide in ethanol (5 mL) followed by water (3 mL) and stirred at ambient temperature for 18 h. The solution was acidified with 10% hydrochloric acid, diluted with water and extracted with ethyl acetate. The organic extracts were washed with brine, dried over magnesium sulfate, filtered, and concentrated to afford give 7-Chloro-1H-indole-2-carboxylic acid (0.089 g). This material (0.089 g), was treated with HATU (0.259 g), HOAT (0.093 g), N, N-diisopropylethylamine (0.158 mL) and N-methylpiperazine (0.05 mL) in DMF (0.6 mL) and stirred at ambient temperature for 18 h. The reaction mixture was concentrated under reduced pressure. The residue was dissolved in ethyl acetate, washed with 1 M hydrochloric acid, saturated sodium hydrogencarbonate solution and then brine, dried over magnesium sulfate, filtered, and concentrated under reduced pressure. The residue was purified via silica gel chromatography (2-10% 2 M ammonia in methanol/ dichloromethane) to give the title compound (0.56 g).
  • 2
  • [ 41052-75-9 ]
  • [ 17823-69-7 ]
  • 5-amino-4-carboxamido-1-(2-chlorophenyl)-3-(methylthio)pyrazole [ No CAS ]
  • 3
  • [ 41052-75-9 ]
  • [ 5599-70-2 ]
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