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[ CAS No. 3141-26-2 ] {[proInfo.proName]}

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Chemical Structure| 3141-26-2
Chemical Structure| 3141-26-2
Structure of 3141-26-2 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 3141-26-2 ]

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Product Details of [ 3141-26-2 ]

CAS No. :3141-26-2 MDL No. :MFCD00005465
Formula : C4H2Br2S Boiling Point : No data available
Linear Structure Formula :- InChI Key :VGKLVWTVCUDISO-UHFFFAOYSA-N
M.W : 241.93 Pubchem ID :18452
Synonyms :

Calculated chemistry of [ 3141-26-2 ]      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 : 39.72
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) : -5.66 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.28
Log Po/w (XLOGP3) : 2.98
Log Po/w (WLOGP) : 3.27
Log Po/w (MLOGP) : 2.8
Log Po/w (SILICOS-IT) : 4.02
Consensus Log Po/w : 3.07

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -3.75
Solubility : 0.0434 mg/ml ; 0.000179 mol/l
Class : Soluble
Log S (Ali) : -3.24
Solubility : 0.14 mg/ml ; 0.00058 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.38
Solubility : 0.102 mg/ml ; 0.00042 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.6

Safety of [ 3141-26-2 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P305+P351+P338 UN#:
Hazard Statements:H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 3141-26-2 ]

* 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 [ 3141-26-2 ]
  • Downstream synthetic route of [ 3141-26-2 ]

[ 3141-26-2 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 3141-26-2 ]
  • [ 73882-41-4 ]
YieldReaction ConditionsOperation in experiment
78%
Stage #1: With n-butyllithium In diethyl ether at -78℃; for 1 h; Inert atmosphere
Stage #2: With iodine In diethyl ether at -78 - 25℃; for 1 h;
1) Prepared according to the flow chart in Figure 1 1)3,4-dibromothiophene (24.2 g, 100 mmol) was dissolved in anhydrous diethyl ether,N2 protection,Cooling to -78 ,N-BuLi (66 ml, 105 mmol, 1.6 M) was slowly added dropwise,After reaction for 1 h at -78 & lt; 0 & gt; C, I2 (26.67 g, 105 mmol)Continue stirring for 1 h and warm to room temperature (25 ° C).The reaction solution was quenched with NaHSO3, extracted with ether, dried over Mg2SO4, dried and distilled under reduced pressure to give 3-bromo-4-iodothiophene (22.55 g, 78percent)Color liquid 2.
Reference: [1] Patent: CN106317070, 2017, A, . Location in patent: Paragraph 0104; 0105; 0106
[2] Journal of Heterocyclic Chemistry, 1980, vol. 17, # 1, p. 171 - 174
[3] Journal of Organic Chemistry, 1982, vol. 47, # 16, p. 3177 - 3180
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