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[ CAS No. 90407-16-2 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 90407-16-2
Chemical Structure| 90407-16-2
Chemical Structure| 90407-16-2
Structure of 90407-16-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 90407-16-2 ]

CAS No. :90407-16-2 MDL No. :MFCD07377072
Formula : C9H5ClO2S Boiling Point : -
Linear Structure Formula :- InChI Key :AAXOHLXWCUMMQS-UHFFFAOYSA-N
M.W : 212.65 Pubchem ID :10198242
Synonyms :

Calculated chemistry of [ 90407-16-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 53.79
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) : 1.73
Log Po/w (XLOGP3) : 3.43
Log Po/w (WLOGP) : 3.25
Log Po/w (MLOGP) : 2.53
Log Po/w (SILICOS-IT) : 3.62
Consensus Log Po/w : 2.91

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -3.77
Solubility : 0.0365 mg/ml ; 0.000172 mol/l
Class : Soluble
Log S (Ali) : -4.49
Solubility : 0.00693 mg/ml ; 0.0000326 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -3.34
Solubility : 0.0974 mg/ml ; 0.000458 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.2

Safety of [ 90407-16-2 ]

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 [ 90407-16-2 ]

* 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.

  • Upstream synthesis route of [ 90407-16-2 ]
  • Downstream synthetic route of [ 90407-16-2 ]

[ 90407-16-2 ] Synthesis Path-Upstream   1~6

  • 1
  • [ 68-11-1 ]
  • [ 6334-18-5 ]
  • [ 90407-16-2 ]
YieldReaction ConditionsOperation in experiment
82% With potassium hydroxide In diethyl ether at 120℃; for 2 h; First Step
Synthesis of 7-Chloro-1-benzothiophene-2-carboxylic acid
To an aqueous solution (10 mL) of potassium hydroxide (1.3 g, 22 mmol), 2-mercaptoacetic acid (0.70 mL, 10 mmol) and 2,3-dichlorobenzaldehyde (1.8 g, 10 mmol) were added, and the resulting mixture was stirred at 120° C.
Two hours later, the reaction solution was cooled to room temperature, and after adding distilled water until precipitated solid was dissolved, diethyl ether was added thereto.
The reaction solution was separated into an organic layer and water layer, and after adding 1.0 N hydrochloric acid to the water layer until the pH reached 5, the water layer was extracted with ethyl acetate.
The organic layer was washed with brine, dried over anhydrous sodium sulfate and concentrated to obtain the title compound (1.7 g; 82percent) as a colorless liquid.
1H-NMR (400 MHz, DMSO-d6): 7.48-7.54 (1H, m), 7.62-7.70 (1H, m), 7.98-8.04 (1H, m), 8.16-8.22 (1H, m).MS (ESI) [M+H]+213
Reference: [1] Patent: US2014/128606, 2014, A1, . Location in patent: Paragraph 0078; 0079; 0080; 0081; 0082; 0083
  • 2
  • [ 90407-15-1 ]
  • [ 90407-16-2 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1984, # 3, p. 385 - 390
  • 3
  • [ 90407-18-4 ]
  • [ 90407-16-2 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1984, # 3, p. 385 - 390
  • 4
  • [ 608-27-5 ]
  • [ 90407-16-2 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1984, # 3, p. 385 - 390
[2] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1984, # 3, p. 385 - 390
  • 5
  • [ 6334-18-5 ]
  • [ 90407-16-2 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1984, # 3, p. 385 - 390
[2] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1984, # 3, p. 385 - 390
  • 6
  • [ 90407-17-3 ]
  • [ 90407-16-2 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1984, # 3, p. 385 - 390
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