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[ CAS No. 73882-41-4 ] {[proInfo.proName]}

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Chemical Structure| 73882-41-4
Chemical Structure| 73882-41-4
Structure of 73882-41-4 * Storage: {[proInfo.prStorage]}

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Product Details of [ 73882-41-4 ]

CAS No. :73882-41-4 MDL No. :MFCD18382466
Formula : C4H2BrIS Boiling Point : -
Linear Structure Formula :- InChI Key :IIKCBCVSLGOBRF-UHFFFAOYSA-N
M.W : 288.93 Pubchem ID :12624183
Synonyms :

Calculated chemistry of [ 73882-41-4 ]      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 : 44.74
TPSA : 28.24 ?2

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) : -5.98 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.27
Log Po/w (XLOGP3) : 2.94
Log Po/w (WLOGP) : 3.12
Log Po/w (MLOGP) : 2.97
Log Po/w (SILICOS-IT) : 4.31
Consensus Log Po/w : 3.12

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.01
Solubility : 0.0281 mg/ml ; 0.0000972 mol/l
Class : Moderately soluble
Log S (Ali) : -3.2
Solubility : 0.184 mg/ml ; 0.000638 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.46
Solubility : 0.0997 mg/ml ; 0.000345 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 3.12

Safety of [ 73882-41-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 73882-41-4 ]

* 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 [ 73882-41-4 ]

[ 73882-41-4 ] Synthesis Path-Upstream   1~3

  • 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
  • 2
  • [ 60404-24-2 ]
  • [ 872-31-1 ]
  • [ 73882-41-4 ]
  • [ 73882-40-3 ]
Reference： [1] Journal of Heterocyclic Chemistry, 1980, vol. 17, # 1, p. 171 - 174
  • 3
  • [ 73882-40-3 ]
  • [ 872-31-1 ]
  • [ 60404-24-2 ]
  • [ 73882-41-4 ]
Reference： [1] Journal of Heterocyclic Chemistry, 1980, vol. 17, # 1, p. 171 - 174
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