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[ CAS No. 854626-34-9 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 854626-34-9
Chemical Structure| 854626-34-9
Chemical Structure| 854626-34-9
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Product Details of [ 854626-34-9 ]

CAS No. :854626-34-9 MDL No. :MFCD16038670
Formula : C6H4Cl2O2S Boiling Point : -
Linear Structure Formula :- InChI Key :XZOTWSGVXFPSJX-UHFFFAOYSA-N
M.W : 211.07 Pubchem ID :77068364
Synonyms :

Calculated chemistry of [ 854626-34-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.17
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 46.26
TPSA : 65.54 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) : -5.16 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.62
Log Po/w (XLOGP3) : 3.42
Log Po/w (WLOGP) : 3.06
Log Po/w (MLOGP) : 2.12
Log Po/w (SILICOS-IT) : 3.66
Consensus Log Po/w : 2.78

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.57
Solubility : 0.0563 mg/ml ; 0.000267 mol/l
Class : Soluble
Log S (Ali) : -4.48
Solubility : 0.00705 mg/ml ; 0.0000334 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -2.67
Solubility : 0.455 mg/ml ; 0.00216 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.83

Safety of [ 854626-34-9 ]

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

Application In Synthesis of [ 854626-34-9 ]

* 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 [ 854626-34-9 ]

[ 854626-34-9 ] Synthesis Path-Downstream   1~9

  • 2
  • [ 81452-54-2 ]
  • [ 854626-34-9 ]
  • 3
  • [ 854626-34-9 ]
  • [ 82834-31-9 ]
YieldReaction ConditionsOperation in experiment
With hydrogenchloride; acetic acid; mercury(II) oxide
  • 4
  • [ 854626-34-9 ]
  • 4,5-dichloro-3-methyl-[2]thienylmercury (1+); chloride [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: mercury (II)-oxide; acetic acid; aqueous hydrochloric acid 2: ethanol; sodium acetate; water; mercury (II)-chloride
  • 5
  • [ 23806-24-8 ]
  • [ 854626-34-9 ]
YieldReaction ConditionsOperation in experiment
93% With N-chloro-succinimide; acetic acid; In N,N-dimethyl-formamide; at 35℃; for 6h;Cooling with ice; Take a 50ml single-mouth bottle,2.84 g (0.02 mol) of <strong>[23806-24-8]3-methylthiophene-2-carboxylic acid</strong> was added.And adding acetic acid with a molar ratio of 1.0:1.0a mixed solvent of N,N-dimethylformamide, 30 ml,Stir and dissolve,Then join againN-chlorosuccinimide 13.31 g (0.1 mol).Stir well and then use a hair dryer to heat the reaction and put it into the ice bath.After cooling, it was taken out and stirred at 35 C for 6 hours.Then pour the reaction solution into a separatory funnel.An appropriate amount of water and ethyl acetate were added thereto for extraction twice.The ethyl acetate layer is washed 3-4 times with water,Combine the water layers,Extracted once with ethyl acetate,The ethyl acetate layer was washed twice with water.Combine the organic layers and remove the solvent by rotary evaporator.The residue was purified by column chromatography to yield 3.92 g of pale yellow solid.The yield was 93%
  • 6
  • [ 854626-34-9 ]
  • [ 535936-86-8 ]
  • methyl cyclopropyl[(4,5-dichloro-3-methyl-2-thienyl)carbonyl]amino}acetate [ No CAS ]
YieldReaction ConditionsOperation in experiment
64% With 2-chloro-1,3-dimethyl imidazolium chloride; N-ethyl-N,N-diisopropylamine In dichloromethane at 20℃; for 18h; 6 Preparation example 6: Preparation of methyl cyclopropyl[(4,5-dichloro-3-methyl-2- thienyl)carbonyl]amino}acetate (compound 1.081) To a solution of 180 mg (1.06 mmol) of 2-chloro-1 ,3-dimethylimidazolidinium chloride dissolved in 3 mL of dichloromethane was added to a solution of 150 mg (0.71 mmol) of 4,5-dichloro-3- methylthiophene-2-carboxylic acid, 532 pL (3.05 mmol) of A/,A/-diisopropylethylamine and 176 mg (1.06 mmol) of methyl amino(cyclopropyl)acetate hydrochloride (1 :1) in 3 mL of dichloromethane. The reaction mixture was stirred at room temperature for 18 hours. Water was added and the resulting reaction mixture was extracted twice with dichloromethane. Combined organic layers were dried over anhydrous magnesium sulfate, filtrated and concentrated under reduced pressure. The residue was dissolved in dichloromethane, filtered through a silica gel cartridge and concentrated under reduced pressure. The residue was purified by preparative high performance liquid to yield 145 mg (100% purity, 64% yield) of title compound as a white solid. LogP = 3.31. (M+H) = 322.
  • 7
  • [ 854626-34-9 ]
  • 1-[(4,5-dichloro-3-methyl-2-thienyl)carbonyl]amino}cyclopropanecarboxylic acid [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1.1: 2-chloro-1,3-dimethyl imidazolium chloride; N-ethyl-N,N-diisopropylamine / dichloromethane / 0.25 h 1.2: 72 h / 20 °C 2.1: water; potassium hydroxide / tetrahydrofuran / 18 h / 20 °C
  • 8
  • [ 854626-34-9 ]
  • S-ethyl 1-[(4,5-dichloro-3-methyl-2-thienyl)carbonyl]amino}cyclopropanecarbothioate [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1.1: 2-chloro-1,3-dimethyl imidazolium chloride; N-ethyl-N,N-diisopropylamine / dichloromethane / 0.25 h 1.2: 72 h / 20 °C 2.1: water; potassium hydroxide / tetrahydrofuran / 18 h / 20 °C 3.1: HATU; N-ethyl-N,N-diisopropylamine / dichloromethane / 0.25 h / 20 °C / Inert atmosphere 3.2: 18 h / 20 °C / Inert atmosphere
  • 9
  • [ 854626-34-9 ]
  • [ 72784-42-0 ]
  • methyl 1-[(4,5-dichloro-3-methyl-2-thienyl)carbonyl]amino}cyclopropanecarboxylate [ No CAS ]
YieldReaction ConditionsOperation in experiment
71% Stage #1: 3-methyl-4,5-dichlorothiophene-2-carboxylic acid With 2-chloro-1,3-dimethyl imidazolium chloride; N-ethyl-N,N-diisopropylamine In dichloromethane for 0.25h; Stage #2: methyl 1-aminocyclopropane-1-carboxylate hydrochloride In dichloromethane at 20℃; for 72h; 1.1 Step _ 1_: Preparation of methyl 1-[(4,5-dichloro-3-methyl-2- thienyl)carbonyl]amino}cyclopropanecarboxylate To a solution of 2.08 g (12.3 mmol) of 2-chloro-1 ,3-dimethylimidazolidinium chloride dissolved in (0409) 12.3 mL of dichloromethane was added to a solution of 2.00 g (9.47 mmol) of 4,5-dichloro-3- methylthiophene-2-carboxylic acid and 7.10 mL (40.7 mmol) of A/,A/-diisopropylethylamine dissolved in 75 mL of dichloromethane. After 15 min of stirring, 333 mg (2.37 mmol) of methyl 1- aminocyclopropanecarboxylate hydrochloride (1 :1) was added and the reaction mixture was stirred at room temperature for 72 hours. Water was added and the resulting reaction mixture was extracted twice with dichloromethane. Combined organic layers were dried over anhydrous sodium sulfate, filtered and concentrated under reduced pressure. The residue was purified by a first column chromatography on silica gel (gradient n-heptane/ethyl acetate) than a second column chromatography on silica gel (gradient dichloromethane/ethyl acetate) to yield 2.12 g (98% purity, 71% yield) of title compound as a white solid. LogP = 2.75. (M+H) = 308.
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