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[ CAS No. 1214344-24-7 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1214344-24-7
Chemical Structure| 1214344-24-7
Chemical Structure| 1214344-24-7
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Product Details of [ 1214344-24-7 ]

CAS No. :1214344-24-7 MDL No. :MFCD13185828
Formula : C7H6ClNO3 Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 187.58 Pubchem ID :-
Synonyms :

Calculated chemistry of [ 1214344-24-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 42.7
TPSA : 59.42 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) : -6.51 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.13
Log Po/w (XLOGP3) : 1.31
Log Po/w (WLOGP) : 1.44
Log Po/w (MLOGP) : -0.76
Log Po/w (SILICOS-IT) : 1.37
Consensus Log Po/w : 0.9

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.85

Water Solubility

Log S (ESOL) : -2.07
Solubility : 1.61 mg/ml ; 0.00858 mol/l
Class : Soluble
Log S (Ali) : -2.16
Solubility : 1.3 mg/ml ; 0.00694 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.14
Solubility : 1.35 mg/ml ; 0.00718 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.85

Safety of [ 1214344-24-7 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P362-P403+P233-P501 UN#:
Hazard Statements:H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 1214344-24-7 ]

* 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 [ 1214344-24-7 ]

[ 1214344-24-7 ] Synthesis Path-Downstream   1~6

  • 1
  • [ 24424-99-5 ]
  • [ 1214344-24-7 ]
  • [ 1935682-11-3 ]
YieldReaction ConditionsOperation in experiment
65.3% With pyridine; ammonium bicarbonate In dichloromethane at 0 - 20℃; 147.2; 200.1 Step 22-chloro-3-methoxyisonicotinamide To a solution of 2-chloro-3-methoxyisonicotinic acid ( 37 g, 0.197 mol), Boc2O (49.84 mL, 0.217 mol) and pyridine (19.14 mL, 0.239 mol) in DCM600 mLat 0 °C was added NH4HCO3 (78.0 g, 0.985 mol). After the addition was complete, the ice bath was removed and the reaction mixture was allowed to warm to rt. After stirring at room temperature for overnight, the reaction mixture was concentrated on the rotovap to remove some of the DCM, and filtered to collect the liquid. The filtrate washed with H2O (100 mL×2). The combined organic layers were washed by brine (100 mL), dried over Na2SO4, filtered and concentrated under reduced pressure to afford the crude product which was purified by column chromatography (DCM/MeOH=20/1) to give the title compound as a brown solid (24.0 g, Yield65.3 %). LM-MS: m/z =187.6[M+H]+
  • 2
  • [ 52605-96-6 ]
  • [ 124-38-9 ]
  • 2-chloro-3-methoxylsonicotinic acid [ No CAS ]
YieldReaction ConditionsOperation in experiment
53.8% With lithium diisopropyl amide; In tetrahydrofuran; at -78℃; for 0.5h; To a solution of <strong>[52605-96-6]2-chloro-3-methoxypyridine</strong> (50 g, 0.348 mol) in THF500 mLat -78 C was added LDA (1.0 M in THF, 418mL, 0.418 mmol) dropwise. After addition, the mixture was stirred at -78 C for 30 minutes then dry ice was added to the reaction during 30 minutes. The reaction was quenched with 5% w/v aqueous NaOH (200 mL) and the aqueous layer was washed with EtOAc (200 mL×2). The organic fractions were discarded and the pH of the aqueous Iayer was adjusted to 2 with a 6 M aqueous HCl solution. The aqueous layer was extracted with EtOAc (30 mL×3) and the combined organic fractions dried by Na2SO4, filtered and concentrated to give the desired compound as a yellow solid (35 g, 53.8%).
  • 3
  • [ 1214344-24-7 ]
  • [ 2612299-87-1 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: sulfuric acid / 70 °C 2: caesium carbonate; Benzophenone imine; bis(dibenzylideneacetone)-palladium(0); 4,5-bis(diphenylphosphino)-9,9-dimethylxanthene / 1,4-dioxane / 100 °C / Inert atmosphere
  • 4
  • [ 1214344-24-7 ]
  • [ 2612299-88-2 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1.1: sulfuric acid / 70 °C 2.1: caesium carbonate; Benzophenone imine; bis(dibenzylideneacetone)-palladium(0); 4,5-bis(diphenylphosphino)-9,9-dimethylxanthene / 1,4-dioxane / 100 °C / Inert atmosphere 3.1: lithium aluminium tetrahydride / tetrahydrofuran / 1 h / 0 - 20 °C 3.2: 0.25 h
  • 5
  • [ 1214344-24-7 ]
  • [ 2612299-89-3 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 1.1: sulfuric acid / 70 °C 2.1: caesium carbonate; Benzophenone imine; bis(dibenzylideneacetone)-palladium(0); 4,5-bis(diphenylphosphino)-9,9-dimethylxanthene / 1,4-dioxane / 100 °C / Inert atmosphere 3.1: lithium aluminium tetrahydride / tetrahydrofuran / 1 h / 0 - 20 °C 3.2: 0.25 h 4.1: sodium hydride / tetrahydrofuran; mineral oil / 0.17 h / 20 °C 4.2: 3 h / 60 °C
  • 6
  • [ CAS Unavailable ]
  • [ 1214344-24-7 ]
  • [ 1214347-16-6 ]
YieldReaction ConditionsOperation in experiment
71% With sulfuric acid at 70℃;
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