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[ CAS No. 251-41-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 251-41-2
Chemical Structure| 251-41-2
Structure of 251-41-2 * Storage: {[proInfo.prStorage]}

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Product Details of [ 251-41-2 ]

CAS No. :251-41-2 MDL No. :MFCD00179479
Formula : C6H4S2 Boiling Point : No data available
Linear Structure Formula :SCHCHCSCHCHC InChI Key :VJYJJHQEVLEOFL-UHFFFAOYSA-N
M.W : 140.23 Pubchem ID :136063
Synonyms :
Chemical Name :Thieno[3,2-b]thiophene

Calculated chemistry of [ 251-41-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 8
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 39.7
TPSA : 56.48 ?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) : -5.23 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.05
Log Po/w (XLOGP3) : 2.71
Log Po/w (WLOGP) : 2.96
Log Po/w (MLOGP) : 2.27
Log Po/w (SILICOS-IT) : 4.5
Consensus Log Po/w : 2.9

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -3.16
Solubility : 0.0978 mg/ml ; 0.000697 mol/l
Class : Soluble
Log S (Ali) : -3.55
Solubility : 0.0396 mg/ml ; 0.000282 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.58
Solubility : 0.365 mg/ml ; 0.00261 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.4

Safety of [ 251-41-2 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 251-41-2 ]

* 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 [ 251-41-2 ]
  • Downstream synthetic route of [ 251-41-2 ]

[ 251-41-2 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 251-41-2 ]
  • [ 61676-62-8 ]
  • [ 924894-85-9 ]
YieldReaction ConditionsOperation in experiment
61.25%
Stage #1: With n-butyllithium In tetrahydrofuran; hexanes at -78℃; for 1.16667 h; Inert atmosphere; Cooling with ice
Stage #3: With ammonium chloride In tetrahydrofuran; hexanes; water		 To a solution of thieno[3,2-b]thiophene (1 .5 g, 10.70 mmol) in THF (25.5 mL) at -78 °C under N 2 is added dropwise a solution of BuLi in hexanes (8.988 mL of 2.5 M, 22.47 mmol), stirred for 20 min, cooling bath is replaced with ice bath and stirred for 50 min. The resultant thick suspension is quenched with 2- isopropoxy-4,4,5,5-tetramethyl-1 ,3,2-dioxaborolane (4.181 g, 4.584 mL, 22.47 mmol). The reaction mixture is kept for overnight and then quenched with saturated aq. NH4Cl solution. After extraction with CH2Cl2 (2 x 100 mL), the combined extracts are washed with brine and dried (Na2S04). Organic solution is diluted with -20 mL of ethyl acetate, concentrated slowly on rotary evaporator until CH2Cl2 is removed. The resultant white fine crystals are collected by filtration. The solid is washed with heptanes and dried under high vacuum to afford 4,4,5,5-tetramethyl-2-[5-(4,4,5,5-tetramethyl-1 ,3,2- dioxaborolan-2-yl)thieno[3,2-b]thiophen-2-yl]-1 ,3,2-dioxaborolane (2.57 g, 6.554 mmol, 61.25percent) as half-white solid. 1H NMR (400 MHz, CDCl3) δ 7.75 (s, 2H), 1.343 (s, 12H).
Reference： [1] Patent: WO2011/119853, 2011, A1, . Location in patent: Page/Page column 126-127
[2] Patent: WO2011/119858, 2011, A1, . Location in patent: Page/Page column 86
  • 2
  • [ 251-41-2 ]
  • [ 25015-63-8 ]
  • [ 924894-85-9 ]
Reference： [1] Dalton Transactions, 2015, vol. 44, # 29, p. 13007 - 13016
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