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[ CAS No. 40032-73-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 40032-73-3
Chemical Structure| 40032-73-3
Structure of 40032-73-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 40032-73-3 ]

CAS No. :40032-73-3 MDL No. :MFCD00043883
Formula : C4H2BrClS Boiling Point : -
Linear Structure Formula :- InChI Key :KSHOQKKCPJELBV-UHFFFAOYSA-N
M.W : 197.48 Pubchem ID :2724559
Synonyms :

Calculated chemistry of [ 40032-73-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 7
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 : 37.03
TPSA : 28.24 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) : -5.04 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.19
Log Po/w (XLOGP3) : 3.47
Log Po/w (WLOGP) : 3.16
Log Po/w (MLOGP) : 2.63
Log Po/w (SILICOS-IT) : 3.98
Consensus Log Po/w : 3.09

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.78
Solubility : 0.0328 mg/ml ; 0.000166 mol/l
Class : Soluble
Log S (Ali) : -3.75
Solubility : 0.0355 mg/ml ; 0.00018 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.14
Solubility : 0.143 mg/ml ; 0.000726 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.71

Safety of [ 40032-73-3 ]

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 [ 40032-73-3 ]

* 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 [ 40032-73-3 ]
  • Downstream synthetic route of [ 40032-73-3 ]

[ 40032-73-3 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 40032-73-3 ]
  • [ 124-38-9 ]
  • [ 53935-71-0 ]
Reference: [1] Archiv der Pharmazie, 1998, vol. 331, # 12, p. 405 - 411
  • 2
  • [ 872-31-1 ]
  • [ 40032-73-3 ]
YieldReaction ConditionsOperation in experiment
87% With N-chloro-succinimide In acetic acid Step A:
Preparation of 2-chloro-3-bromothiophene
To a round bottomed flask were added glacial acetic acid (115.0 mL) along with 3-bromothiophene (25.0 g, 153.3 mmole).
The reaction mixture was heated to reflux and N-chlorosuccinimide (20.58 g, 154.0 mmole) was added portion-wise (Note: reaction vigorous upon each[addition]).
After the addition was complete the reaction mixture was refluxed for three additional hours.
The reaction mixture was cooled, poured onto ice/water and extracted (ethyl acetate).
The combined extracts were washed with water, dilute HCl, and brine.
Solvent removal yielded 27.91 g (87percent) of a dark liquid.
The sample was distilled before further use.
Reference: [1] Patent: US5276025, 1994, A,
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