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[ CAS No. 17249-80-8 ] {[proInfo.proName]}

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Chemical Structure| 17249-80-8
Chemical Structure| 17249-80-8
Structure of 17249-80-8 * Storage: {[proInfo.prStorage]}

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Product Details of [ 17249-80-8 ]

CAS No. :17249-80-8 MDL No. :MFCD00043887
Formula : C4H3ClS Boiling Point : -
Linear Structure Formula :- InChI Key :QUBJDMPBDURTJT-UHFFFAOYSA-N
M.W : 118.58 Pubchem ID :87017
Synonyms :

Calculated chemistry of [ 17249-80-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 6
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 29.33
TPSA : 28.24 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.21 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.89
Log Po/w (XLOGP3) : 2.55
Log Po/w (WLOGP) : 2.4
Log Po/w (MLOGP) : 1.8
Log Po/w (SILICOS-IT) : 3.36
Consensus Log Po/w : 2.4

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 3.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.8
Solubility : 0.189 mg/ml ; 0.00159 mol/l
Class : Soluble
Log S (Ali) : -2.79
Solubility : 0.192 mg/ml ; 0.00162 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.23
Solubility : 0.697 mg/ml ; 0.00587 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.64

Safety of [ 17249-80-8 ]

Signal Word:Danger Class:3,8
Precautionary Statements:P261-P280-P305+P351+P338 UN#:2924
Hazard Statements:H225-H302-H315-H318-H335 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 17249-80-8 ]

* 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 [ 17249-80-8 ]

[ 17249-80-8 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 17249-80-8 ]
  • [ 73183-34-3 ]
  • [ 214360-70-0 ]
  • 2
  • [ 17249-80-8 ]
  • [ 25015-63-8 ]
  • [ 214360-70-0 ]
  • 3
  • [ 17249-80-8 ]
  • [ 1071-36-9 ]
  • [ 13781-53-8 ]
  • 4
  • [ 17249-80-8 ]
  • [ 38361-37-4 ]
  • 3-(2,6-difluorophenyl)thiophene [ No CAS ]
YieldReaction ConditionsOperation in experiment
56% General procedure: To an oven dried glass vessel capable of being sealed with a Teflon cap (for microwave vials) was added XPhos-Pd-G2 (11.8mg, 15mumol), XPhos (14.3mg, 30mumol), B2(OH)4 (203mg, 2.25mmol), KOAc (441mg, 4.5mmol), and halide (only if a solid). The vessel was sealed, evacuated, and filled with an inert gas (4×). EtOH (15mL, degassed) was added via syringe followed by the addition of ethylene glycol (280mg, 250muL, 4.5mmol) and the halide (1.5mmol) in a similar manner (if applicable). The reaction was heated to the specified temperature until the starting material was consumed (as monitored by GC). The reaction was cooled, and a needle attached to a manifold under an inert atmosphere was inserted into the septum, and 3equiv of degassed K3PO4 (1M, 4.5mL, 4.5mmol) was added via syringe, and the reaction was allowed to sit for 5min. Then the second halide was added in a similar manner (as a solution in 500muL of degassed EtOH or THF if a solid). The manifold needle was removed, and the reaction was heated to the specified temperature for 24h. The reaction was cooled to rt and filtered through a very thin pad of Celite, eluting with 5×10mL of EtOAc, and then concentrated. The crude reaction was dissolved in EtOAc (10mL), transferred to a separatory funnel, and then saturated NaHCO3 (10mL) was added. The aqueous layer was extracted with EtOAc (3×5mL). The combined organics were dried (Na2SO4), filtered, and concentrated. The desired compound was purified by silica gel column chromatography, eluting with EtOAc/hexane.
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Related Functional Groups of
[ 17249-80-8 ]

Chlorides

Chemical Structure| 17249-76-2

[ 17249-76-2 ]

3,4-Dichlorothiophene

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