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[ CAS No. 654070-00-5 ] {[proInfo.proName]}

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Chemical Structure| 654070-00-5
Chemical Structure| 654070-00-5
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Product Details of [ 654070-00-5 ]

CAS No. :654070-00-5 MDL No. :MFCD06659655
Formula : C7H4INS Boiling Point : -
Linear Structure Formula :- InChI Key :NICZKYFUJVAZLV-UHFFFAOYSA-N
M.W : 261.08 Pubchem ID :22609002
Synonyms :

Calculated chemistry of [ 654070-00-5 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 52.34
TPSA : 41.13 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) : -6.0 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.18
Log Po/w (XLOGP3) : 2.66
Log Po/w (WLOGP) : 2.9
Log Po/w (MLOGP) : 2.42
Log Po/w (SILICOS-IT) : 4.16
Consensus Log Po/w : 2.86

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.8
Solubility : 0.0413 mg/ml ; 0.000158 mol/l
Class : Soluble
Log S (Ali) : -3.18
Solubility : 0.174 mg/ml ; 0.000668 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.92
Solubility : 0.0312 mg/ml ; 0.000119 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.21

Safety of [ 654070-00-5 ]

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 [ 654070-00-5 ]

* 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.

  • Upstream synthesis route of [ 654070-00-5 ]
  • Downstream synthetic route of [ 654070-00-5 ]

[ 654070-00-5 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 533-30-2 ]
  • [ 654070-00-5 ]
YieldReaction ConditionsOperation in experiment
68.5%
Stage #1: at 20℃; for 0.5 h;
Stage #2: With potassium iodide In water at 70℃; for 0.5 h;
General procedure: To a mixture of concd H2SO4 (45 mL) and NaNO2 (3.04 g, 44 mmol) warmed to 70 °C for 15 min then cooled to 40 °C, 6-aminobenzothiazole 1a (6.0 g, 40 mmol) or 6-amino-2-methylbenzothiazole 1b (6.57 g, 40 mmol) in acetic acid (80 mL) was added and stirred at rt for 30 min. A stirred solution of KI (7.32 g, 44 mmol) in water (70 mL) was heated to 70 °C, and the previously prepared diazonium salt was added. After 30 min the reaction mixture was poured onto ice and the obtained crude product was filtered off, washed with water, and dissolved in dichloromethane. The dichloromethane solution was treated with 10percent Na2S2O3, washed with water, and dried. The solvent was concentrated, and the residue purified by chromatography (silica gel/dichloromethane).
Reference: [1] Tetrahedron, 2011, vol. 67, # 15, p. 2760 - 2767
[2] Journal of Organic Chemistry, 2011, vol. 76, # 21, p. 8726 - 8736
[3] Heterocycles, 2006, vol. 68, # 9, p. 1909 - 1916
[4] Journal of Molecular Structure, 2010, vol. 975, # 1-3, p. 115 - 127
  • 2
  • [ 124-38-9 ]
  • [ 1262983-59-4 ]
  • [ 654070-00-5 ]
YieldReaction ConditionsOperation in experiment
66%
Stage #1: With 1,8-diazabicyclo[5.4.0]undec-7-ene In 1-methyl-pyrrolidin-2-one at 70℃; for 0.5 h; Schlenk technique
Stage #2: With phenylsilane In 1-methyl-pyrrolidin-2-one at 70℃; for 24 h; Schlenk technique
General procedure: A tube-type Schlenk flask was charged with 0.045 mmol of catalyst D, 0.045 mmol of 1,8-diazabicyclo[5.4.0]undec-7-ene (7μL), and 1mL of N-methylpyrrolidone. The solution was stirred under nitrogen atmosphere at 60–70°C for 30 min. And, 2mL of N-methylpyrrolidone was added, followed by addition of a balloon charged with carbon dioxide gas. The solution was stirred at 60–70°C for 30 min. Then, 2-aminobenzenethiol derivatives (0.5 mmol), phenylsilane (1.5 mmol) dissolved in 0.5mL of N-methylpyrrolidone was added to the mixture. Reaction was carried out at 60–70°C for 18–30h. After the solution was cooled to room temperature, purification by flash chromatography on silica gel with n-hexane and ethyl acetate afforded benzothiazole derivatives.
Reference: [1] Tetrahedron, 2017, vol. 73, # 25, p. 3438 - 3442
  • 3
  • [ 95-16-9 ]
  • [ 654070-00-5 ]
Reference: [1] Journal of Organic Chemistry, 2011, vol. 76, # 21, p. 8726 - 8736
  • 4
  • [ 2942-06-5 ]
  • [ 654070-00-5 ]
Reference: [1] Journal of Organic Chemistry, 2011, vol. 76, # 21, p. 8726 - 8736
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