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[ CAS No. 2227-79-4 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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Type HazMat fee for 500 gram (Estimated)
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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+
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Chemical Structure| 2227-79-4
Chemical Structure| 2227-79-4
Structure of 2227-79-4 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 2227-79-4 ]

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Product Citations

Product Details of [ 2227-79-4 ]

CAS No. :2227-79-4 MDL No. :MFCD00008060
Formula : C7H7NS Boiling Point : No data available
Linear Structure Formula :- InChI Key :QIOZLISABUUKJY-UHFFFAOYSA-N
M.W : 137.20 Pubchem ID :683563
Synonyms :
Chemical Name :Benzothioamide

Calculated chemistry of [ 2227-79-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 0.0
Num. H-bond donors : 1.0
Molar Refractivity : 41.91
TPSA : 58.11 ?2

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) : -6.08 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.48
Log Po/w (XLOGP3) : 1.49
Log Po/w (WLOGP) : 1.32
Log Po/w (MLOGP) : 1.71
Log Po/w (SILICOS-IT) : 2.45
Consensus Log Po/w : 1.69

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.06
Solubility : 1.2 mg/ml ; 0.00878 mol/l
Class : Soluble
Log S (Ali) : -2.32
Solubility : 0.66 mg/ml ; 0.00481 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.16
Solubility : 0.949 mg/ml ; 0.00692 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 2227-79-4 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P301+P310 UN#:2811
Hazard Statements:H301 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 2227-79-4 ]

* 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 [ 2227-79-4 ]

[ 2227-79-4 ] Synthesis Path-Downstream   1~14

  • 1
  • [ 17823-69-7 ]
  • [ 2227-79-4 ]
  • [ 15908-64-2 ]
  • 2
  • [ 4504-12-5 ]
  • [ 2227-79-4 ]
  • [ 172678-67-0 ]
  • 3
  • [ 4504-12-5 ]
  • [ 2227-79-4 ]
  • (4R,5R)-2-Phenyl-4-phenylamino-4,5-dihydro-thiazole-5-carboxylic acid ethyl ester [ No CAS ]
  • (4S,5R)-2-Phenyl-4-phenylamino-4,5-dihydro-thiazole-5-carboxylic acid ethyl ester [ No CAS ]
  • [ 172678-67-0 ]
  • 4
  • [ 2227-79-4 ]
  • [ 188869-05-8 ]
  • [ 1004527-72-3 ]
YieldReaction ConditionsOperation in experiment
78% at 140℃; for 0.333333h;Neat (no solvent); tert-Butyl 3-bromor4-oxopiperidine-l-carboxylate (1.0 g, 3.6 mmol) and benzothioamide (490 mg, 3.6 mmol) were heated neat at 1400C for 10 minutes. After cooling down, the resulting brown solid was sonicated in AcOEt for 10 minutes. Filtration and drying yielded 2-phenyl-4, 5, 6, 7- tetrahydrothiazolo [5, 4-c] pyridine hydrobromide as a brown solid (829 mg, 78percent): 1H NMR (400 MHz, DMSO-d6) delta 3.06-3.12 (m, 2H), 3.49-3.57 (m, 2H), 4.46-4.53 (m, 2H), 7.50-7.56 (m, 3H), 7.90-7.94 (m, 2H), 9.35 (br, 2H); m/z (APCI pos) 217.1 (10percent) [M+H] .
  • 7
  • [ 1113-59-3 ]
  • [ 2227-79-4 ]
  • [ 7113-10-2 ]
YieldReaction ConditionsOperation in experiment
99% In 1,4-dioxane; for 2h;Heating / reflux; Step 1. 2-Phenyl-thiazole-4-carboxylic acid A solution of thiobenzamide (Aldrich; 1.37 g, 10 mmol) and 3-bromopyruvic acid (1.67 g, 10 mmol) in dioxane (50 mL) was heated at reflux for 2 hrs. The solution was concentrated in vacuo. Water (50 mL) was added. The resulting solid was filtered and triturated with ether to give a white solid (2.0 g, 99%).
0.8 g In 1,4-dioxane; at 110℃; for 2h; To a solution of 1-1 (1.0 g, 7.3 mmol) and 3-bromopyruvic acid (1.2 g, 7.3 mmol) in 1,4-dioxane (50 mL). The reaction mixture was stirred at 110 C. for 2 hours. The mixture was quenched with ice water (100 mL), extracted with EtOAc, washed with brine, dried with anhydrous Na2SO4, filtered and concentrated to give the crude product. The crude product was purified by silica gel chromatography eluted to give product 1-2 (0.8 g, 53.5). MS m/z [ESI]: 206.0 [M+1].
  • 8
  • [ 64611-67-2 ]
  • [ 2227-79-4 ]
  • [ 2521-25-7 ]
  • 9
  • [ 2227-79-4 ]
  • [ 3704-41-4 ]
  • 10
  • [ 4225-92-7 ]
  • [ 2227-79-4 ]
  • 4-mesityl-2-phenylthiazole [ No CAS ]
  • 11
  • [ 57772-50-6 ]
  • [ 2227-79-4 ]
  • 8-methyl-2-phenyl-4H-benzo[d][1,3]thiazine [ No CAS ]
  • 12
  • [ 37585-16-3 ]
  • [ 2227-79-4 ]
  • 7-chloro-2-phenyl-4H-benzo[d][1,3]thiazine [ No CAS ]
  • 13
  • [ 118-92-3 ]
  • [ 2227-79-4 ]
  • [ 62838-24-8 ]
  • [ 15351-42-5 ]
  • 14
  • [ 769-42-6 ]
  • [ 101906-05-2 ]
  • [ 2227-79-4 ]
  • 6-hydroxy-1,3-dimethyl-5-(2-phenyl-4-(4-(trifluoromethyl)phenyl)thiazol-5-yl)pyrimidine-2,4(1H,3H)-dione [ No CAS ]
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