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[ CAS No. 117174-84-2 ] {[proInfo.proName]}

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Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
Limited Quantity USD 15-60
Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
Accessible (Haz class 3, 4, 5 or 8), International USD 200+
Chemical Structure| 117174-84-2
Chemical Structure| 117174-84-2
Structure of 117174-84-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 117174-84-2 ]

CAS No. :117174-84-2 MDL No. :MFCD00060443
Formula : C8H9ClN2S Boiling Point : -
Linear Structure Formula :- InChI Key :WOUSOFAZMILXJW-UHFFFAOYSA-N
M.W : 200.69 Pubchem ID :2757701
Synonyms :

Calculated chemistry of [ 117174-84-2 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 2
Num. H-bond acceptors : 0.0
Num. H-bond donors : 2.0
Molar Refractivity : 56.22
TPSA : 70.14 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.59 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.06
Log Po/w (XLOGP3) : 2.72
Log Po/w (WLOGP) : 2.11
Log Po/w (MLOGP) : 2.11
Log Po/w (SILICOS-IT) : 2.75
Consensus Log Po/w : 2.35

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.04
Solubility : 0.185 mg/ml ; 0.000921 mol/l
Class : Soluble
Log S (Ali) : -3.85
Solubility : 0.0286 mg/ml ; 0.000142 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.25
Solubility : 0.113 mg/ml ; 0.000562 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.55

Safety of [ 117174-84-2 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P501-P270-P264-P301+P310+P330-P405 UN#:2811
Hazard Statements:H301 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 117174-84-2 ]

* 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 [ 117174-84-2 ]

[ 117174-84-2 ] Synthesis Path-Downstream   1~18

  • 2
  • [ 117174-84-2 ]
  • [ 74-88-4 ]
  • [ 119125-50-7 ]
  • 3
  • [ 73866-23-6 ]
  • [ 117174-84-2 ]
  • 5-[2-(3-chloro-4-methyl-phenylamino)-thiazol-5-yl]-2-hydroxy-benzamide [ No CAS ]
  • 4
  • [ 1147550-11-5 ]
  • [ 95-74-9 ]
  • [ 117174-84-2 ]
  • 5
  • [ 99-40-1 ]
  • [ 117174-84-2 ]
  • 4-[2-(3-chloro-4-methyl-phenylamino)-thiazol-4-yl]-benzene-1,2-diol [ No CAS ]
  • 6
  • [ 23794-16-3 ]
  • [ 117174-84-2 ]
  • (3-chloro-4-methyl-phenyl)-[4-(2-chloro-pyridin-4-yl)-thiazol-2-yl]-amine [ No CAS ]
  • 8
  • [ 117174-84-2 ]
  • [ 119155-43-0 ]
  • 9
  • [ 117174-84-2 ]
  • [ 119155-44-1 ]
  • 10
  • [ 117174-84-2 ]
  • [ 74-88-4 ]
  • [ 119125-50-7 ]
YieldReaction ConditionsOperation in experiment
In methanol; at 20℃; for 4.0h; Step 2: l-(3-Chloro-4-methyl-phenyl)-2-methyl-isothiourea Hydroiodide; To a slurry of 3-chloro-4-methyl-phenyl)-thiourea (2.1 gm, 10.46 mmol) in MeOH (15 mL) was added methyl iodide (2.5 mL, 40 mmol) and the mixture was stirred at rt for 4 h. The reaction mixture was concentrated to dryness and to the residue, a small portion of dichloromethane was added and the volatiles removed in vacuo. This process was repeated twice more to provide a tan foam which was dried in a vacuum oven overnight to give 3.5 gm (98% yield) of crude (2x). l-(3-chloro-4-methyl- phenyl)-2-methyl-isothiourea hydroiodide. This material was found to be highly hygroscopic and was stored in a desiccator for further use. LCMS: MH = 215.
  • 11
  • [ 19241-37-3 ]
  • [ 117174-84-2 ]
YieldReaction ConditionsOperation in experiment
96% With ammonia; In methanol; acetonitrile; at 20℃; for 2.0h; 5.33 N-(3-Chloro-4-methyl-phenyl)-N'-[2-(2,6-dioxo-piperidin-3-yl)-l-oxo-2,3- dihvdro-lH-isoindol-5-ylmethyll-guanidine Hydrochloride; Step 1: 3-Chloro-4-methyl-phenyl)-thiourea; To a solution of 2-chloro-4-isothiocyanato- 1 -methyl-benzene (2 gm, 10.89 mmol) in dry acetonitrile (10 mL) was added a solution OfNH3 in MeOH (2 N, 6 mL) and the mixture was stirred at rt for 2 h. Water was added to the reaction mixture causing the a precipitate to form. The reaction slurry was concentrated in vacuo to -1/4 the volume and the white solid was collected by filtration and dried in a vacuum oven to give 2.1 gm (96% yield) of 3-chloro-4-methyl-phenyl)-thiourea as a white solid that was used without further purification. LCMS: MH = 201.
  • 12
  • [ 94-02-0 ]
  • [ 117174-84-2 ]
  • ethyl 2-((3-chloro-4-methylphenyl)amino)-4-phenylthiazole-5-carboxylate [ No CAS ]
  • 13
  • [ 17094-34-7 ]
  • [ 117174-84-2 ]
  • ethyl 4-(tert-butyl)-2-((3-chloro-4-methylphenyl)amino)-thiazole-5-carboxylate [ No CAS ]
  • 14
  • [ 117174-84-2 ]
  • [ 24922-02-9 ]
  • ethyl 2-((3-chloro-4-methylphenyl)amino)-4-cyclopropylthiazole-5-carboxylate [ No CAS ]
  • 15
  • [ 117174-84-2 ]
  • [ 1694-29-7 ]
  • [ 398471-35-7 ]
  • 16
  • [ 117174-84-2 ]
  • [ 609-15-4 ]
  • ethyl 2-((3-chloro-4-methylphenyl)amino)-4-methylthiazole-5-carboxylate [ No CAS ]
  • 17
  • C8H8ClNS2*C6H12N2 [ No CAS ]
  • [ 117174-84-2 ]
  • 18
  • [ 117174-84-2 ]
  • [ 105-53-3 ]
  • 1-(3-chloro-4-methylphenyl)-2-thioxodihydropyrimidine-4,6(1H,5H)-dione [ No CAS ]
YieldReaction ConditionsOperation in experiment
82% General procedure: Na (2.5 equiv) was slowly dissolved in 25 mL of anhydrous ethanolunder argon. N-substituted thiourea (1.2 equiv) was added to the ethoxidesolution. The reaction mixture was heated at refluxed for 10 min,then diethyl malonate (1.0 equiv) was added, and refluxing was continuedovernight. After cooling to room temperature, the mixture was filtered. The residue was dissolved with water. Concentrated HCl wasthen used to adjust pH value to 1-2. During this process, a precipitatewas formed. The acidified product was filtered off and washed withwater before drying to give the desired product (yield 60-85%) whichwas submitted to the following step without further purification.
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