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[ CAS No. 43200-95-9 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 43200-95-9
Chemical Structure| 43200-95-9
Chemical Structure| 43200-95-9
Structure of 43200-95-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 43200-95-9 ]

CAS No. :43200-95-9 MDL No. :MFCD11877922
Formula : C9H7ClN2 Boiling Point : -
Linear Structure Formula :- InChI Key :CVUUCFIVYYDLHL-UHFFFAOYSA-N
M.W :178.62 Pubchem ID :12763957
Synonyms :

Calculated chemistry of [ 43200-95-9 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 51.16
TPSA : 38.91 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) : -5.64 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.77
Log Po/w (XLOGP3) : 2.47
Log Po/w (WLOGP) : 2.48
Log Po/w (MLOGP) : 2.16
Log Po/w (SILICOS-IT) : 2.36
Consensus Log Po/w : 2.25

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.12
Solubility : 0.135 mg/ml ; 0.000758 mol/l
Class : Soluble
Log S (Ali) : -2.93
Solubility : 0.209 mg/ml ; 0.00117 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.96
Solubility : 0.0198 mg/ml ; 0.000111 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.57

Safety of [ 43200-95-9 ]

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 [ 43200-95-9 ]

* 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 [ 43200-95-9 ]

[ 43200-95-9 ] Synthesis Path-Downstream   1~9

  • 1
  • [ 70-23-5 ]
  • [ 43200-95-9 ]
  • [ 68050-12-4 ]
YieldReaction ConditionsOperation in experiment
1.) DME, ice bath, 1 h, 2.) EtOH, reflux, 2 h, 3.) Na2CO3; Yield given. Multistep reaction;
With sodium carbonate; methyloxirane In 1,2-dimethoxyethane; ethanol; chloroform 9 ethyl 8-chloroimidazo-[1,2-a]-quinoline-2-carboxylate EXAMPLE 9 ethyl 8-chloroimidazo-[1,2-a]-quinoline-2-carboxylate 2.0 g of 2-amino-7-chloroquinoline [Chem. Abs., Vol. 79, p. 92024t] were dissolved in 40 ml of dimethoxyethane and then a mixture of 2.5 g of ethyl bromopyruvate and 0.5 g of propylene oxide in 5 ml of dimethoxyethane was added thereto. The mixture obtained was allowed to stand at room temperature for 1 hour and the quaternary salt thus precipitated was filtered off, washed with ether and then was dissolved in 50 ml of ethanol. The solution was refluxed for 1 hour and on subsequent cooling in ice, the solution precipitated ethyl 8-chlorimidazo-[1,2-a]-quinoline-2-carboxylate hydrobromide as pale lemon hygroscopic crystals. This salt was partitioned between 50 ml of dilute sodium carbonate solution and 100 ml of chloroform and the organic solution was separated, washed with 50 ml of water, dried over MgSO4 and was evaporated to dryness under reduced pressure. The residue was crystallized from chloroform/diethyl ether to give colorless crystals of ethyl 8-chloroimidazo-[1,2-a]-quinoline-2-carboxylate melting at 221°-222° C. I.R. (KBr Disc): 3140 cm-1 (C--H1 stretch) 1715 cm-1 (Ester C=O) Analysis: C14 H11 Cl N2 O2. Calculated: %C 61.21; %H 4.04; %Cl 12.90; %N 10.20; Found: C 61.08; H 4.09; Cl 13.10; N 10.21
  • 2
  • [ 57332-84-0 ]
  • [ 43200-95-9 ]
  • 8-Chloro-1-methyl-imidazo[1,2-a]quinoline-2-carboxylic acid ethyl ester [ No CAS ]
YieldReaction ConditionsOperation in experiment
Entspr. Chlorverb., NH3;
NH3, 2,7-Dichlorchinolin;
2,7-Dichlorquinolin, Ammoniak;
2,7-Dichlorquinolein, NH3;
2,7-Dichlorchinolin, NH3;

  • 4
  • [ 43200-95-9 ]
  • [ 113508-36-4 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: 1.) DME, ice bath, 1 h, 2.) EtOH, reflux, 2 h, 3.) Na2CO3 2: 1N NaOH / ethanol; H2O / 0.5 h / Heating
  • 5
  • [ 43200-95-9 ]
  • [ 68050-45-3 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: 1.) DME, ice bath, 1 h, 2.) EtOH, reflux, 2 h, 3.) Na2CO3 2: 64 percent / 1N NaOH / ethanol; H2O / 0.5 h / Heating
  • 6
  • [ 98-88-4 ]
  • [ 43200-95-9 ]
  • N-(7-Chloro-2-quinolyl)benzamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
In pyridine; cyclohexane; water 68 EXAMPLE 68 EXAMPLE 68 The procedure is similar to that described in Example 8, but starting with 2-amino-7-chloroquinoline (10.7 g) in anhydrous pyridine (120 cc) and benzoyl chloride (15.5 g). The product produced by precipitation in water (16 g; m.p. 127° C.) is isolated by filtration and dissolved in boiling cyclohexane (1000 cc). After 1 hour's cooling at 4° C., the crystallized solid is separated by filtration and dried at 45° C. under reduced pressure (0.067 kPa). A product (12.9 g), m.p. 130° C., is produced which is again crystallized in boiling acetone (60 cc). After 1 hour's cooling at 4° C., the recrystallized solid is separated by filtration, washed with acetone (2*5 cc) and dried at 40° C. under reduced pressure (0.067 kPa). N-(7-Chloro-2-quinolyl)benzamide (9 g) is produced, m.p. 133° C.
  • 7
  • anhydride of 6-methoxy-6,7-dihydro-5H-1,4-dithiepine-2,3-dicarboxylic acid [ No CAS ]
  • [ 43200-95-9 ]
  • [ 76816-46-1 ]
YieldReaction ConditionsOperation in experiment
In diphenylether 2 EXAMPLE 2 Preparation of 7-(7-chloroquinol-2-yl)-3-methoxy-6,8-dioxo-3,4,7,8-tetrahydro-2H,6H-1,4-dithiepino[2,3-c]pyrrole (m.p. 170° C.; 6.1 g) by reacting 2-amino-7-chloroquinoline (3.6 g) with the anhydride of 6-methoxy-6,7-dihydro-5H-1,4-dithiepine-2,3-dicarboxylic acid (4.65 g) in diphenyl ether (10 cc) at 170°-180° C. for 1/2 hour in the presence of acetic acid (0.1 cc). Preparation of 7-(7-chloroquinol-2-yl)-6-hydroxy-3-methoxy-8-oxo-3,4,7,8-tetrahydro-2H,6H-1,4dithiepino[2,3-c]pyrrole (6.0 g) by reacting sodium borohydride (0.46 g) with 7-(7-chloroquinol-2-yl)-3-methoxy-6,8-dioxo-3,4,7,8-tetrahydro-2H,6H-1,4-dithiepino[2,3-c]pyrrole (6.0 g) in a mixture of tetrahydrofuran (52 cc) and methanol (20 cc) at between -12° C. and +2° C.
  • 8
  • [ 613-77-4 ]
  • [ 43200-95-9 ]
YieldReaction ConditionsOperation in experiment
With ammonia 11 EXAMPLE 11 Preparation of 2-amino-7-chloroquinoline (10 g.), m.p. 175° C, by heating a mixture of 2,7-dichloroquinoline (36.7 g.) and 16N ammonia (700 cc.) in an autoclave at 125° C. for 25 hours.
  • 9
  • [ 43200-95-9 ]
  • [ 10489-75-5 ]
  • [ 53788-10-6 ]
YieldReaction ConditionsOperation in experiment
In diphenylether; acetic acid 11 EXAMPLE 11 Preparation of 6-(7-chloroquinol-2-yl)-5,7-dioxo-2,3,6,7-tetrahydro-1,4-dithiino[2,3-c]pyrrole (5.6 g.), m.p. 250° C, by reacting 2-amino-7-chloroquinoline (3.6 g.) with 5,6-dihydro-1,4-dithiine-2,3-dicarboxylic acid anhydride (3.8 g.) in diphenyl ether (10 cc.) at 200° C, for 45 minutes in the presence of anhydrous acetic acid (0.05 cc.). Preparation of 6-(7-chloroquinol-2-yl)-5-hydroxy-7-oxo-2,3,6,7-tetrahydro-1,4-dithiino[2,3-c]pyrrole (5.3 g.), m.p. 222° C, by reacting potassium borohydride (0.65 g.) with 6-(7-chloroquinol-2-yl)-5,7-dioxo-2,3,6,7-tetrahydro-1,4-dithiino[2,3-c]pyrrole (5.6 g.) in anhydrous methanol (60 cc.) at a temperature of about 25° C.
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