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[ CAS No. 6964-21-2 ] {[proInfo.proName]}

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Chemical Structure| 6964-21-2
Chemical Structure| 6964-21-2
Structure of 6964-21-2 * Storage: {[proInfo.prStorage]}

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Product Details of [ 6964-21-2 ]

CAS No. :6964-21-2 MDL No. :MFCD00005473
Formula : C6H6O2S Boiling Point : No data available
Linear Structure Formula :SC4H3CH2CO2H InChI Key :RCNOGGGBSSVMAS-UHFFFAOYSA-N
M.W : 142.18 Pubchem ID :23404
Synonyms :

Calculated chemistry of [ 6964-21-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.17
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 35.86
TPSA : 65.54 ?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) : -6.66 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.23
Log Po/w (XLOGP3) : 0.72
Log Po/w (WLOGP) : 1.38
Log Po/w (MLOGP) : 0.63
Log Po/w (SILICOS-IT) : 2.21
Consensus Log Po/w : 1.23

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -1.45
Solubility : 5.0 mg/ml ; 0.0351 mol/l
Class : Very soluble
Log S (Ali) : -1.67
Solubility : 3.01 mg/ml ; 0.0212 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.42
Solubility : 5.42 mg/ml ; 0.0381 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.86

Safety of [ 6964-21-2 ]

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

Application In Synthesis of [ 6964-21-2 ]

* 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.

  • Downstream synthetic route of [ 6964-21-2 ]

[ 6964-21-2 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 6964-21-2 ]
  • [ 79-22-1 ]
  • [ 58414-52-1 ]
  • 2
  • [ 6964-21-2 ]
  • [ 64-17-5 ]
  • [ 37784-63-7 ]
YieldReaction ConditionsOperation in experiment
97% With sulfuric acid; for 24h;Reflux; Step 1: Preparation of ethyl 2-(thiophen-3-yl)acetate 10.75 g (74.1 mmol) of 2-(thiophen-3-yl)acetic acid were solubilized in 100 ml of ethanol, 6 ml (72 mmol) of sulfuric acid were added to this solution. The mixture was heated with magnetic stirring with reflux for 24 h. After returning to r.t., the mixture was concentrated in vacuo, the crude residue was treated with 100 ml of a mixture consisting of water and ice. The aqueous phase was extracted with 2*100 ml of ethyl acetate. The combined organic phases were washed with 100 ml of water, 100 ml of a saturated NaHCO3 aqueous solution and 100 ml of a saturated NaCl aqueous solution and then dried on MgSO4 which was then removed by filtration. The obtained filtrate was concentrated in vacuo in order to obtain 12.27 g (yield=97%) of ethyl 2-(thiophen-3-yl)acetate as a colorless oil. LC-MS: m/z=non-ionized. 1H NMR (300 MHz, CDCl3) δ 7.24 (dd, J=6.0, 3.0 Hz, 1H), 7.16-7.07 (m, 1H), 7.02 (dd, J=4.9, 1.1 Hz, 1H), 4.13 (q, J=7.1 Hz, 2H), 3.62 (s, 2H), 1.23 (t, J=7.1 Hz, 3H).
97% With sulfuric acid; for 24h;Reflux; 10.75 g (74.1 mmol) of 2-(thiophen-3-yl)acetic acid were solubilized in 100 ml of ethanol, 6 ml (72 mmol) of sulfuric acid were added to this solution. The mixture was heated with magnetic stirring with reflux for 24 h. After returning to r.t., the mixture was concentrated in vacuo, the crude residue was treated with 100 ml of a mixture consisting of water and ice. The aqueous phase was extracted with 2*100 ml of ethyl acetate. The combined organic phases were washed with 100 ml of water, 100 ml of a saturated NaHCO3 aqueous solution and 100 ml of a saturated NaCl aqueous solution and then dried on MgSO4 which was then removed by filtration. The obtained filtrate was concentrated in vacuo in order to obtain 12.27 g (yield=97%) of ethyl 2-(thiophen-3-yl)acetate as a colorless oil. LC-MS: m/z=non-ionized. 1H NMR (300 MHz, CDCl3) δ 7.24 (dd, J=6.0, 3.0 Hz, 1H), 7.16-7.07 (m, 1H), 7.02 (dd, J=4.9, 1.1 Hz, 1H), 4.13 (q, J=7.1 Hz, 2H), 3.62 (s, 2H), 1.23 (t, J=7.1 Hz, 3H).
  • 3
  • [ 6964-21-2 ]
  • 1,3-di(thiophen-3-yl)propan-2-one [ No CAS ]
YieldReaction ConditionsOperation in experiment
56% With dmap; dicyclohexyl-carbodiimide; In dichloromethane; Take a 100mL round bottom flask,DCC (1.0320g, 5mmol)And DMAP (0.1222 g, 1 mmol) was added to 10 mL of dry dichloromethane.Stir until all dissolved.3-Thiopheneacetic acid (0.7109 g, 5 mmol) was dissolved in 20 mL of dry dichloromethane, and then slowly added dropwise to the above solution using a constant pressure dropping funnel.Stir for 24-72h.It was dried to dryness and then subjected to column chromatography (eluent: ethyl acetate: petroleum ether: = 1:5) to give the title compound.
  • 4
  • [ 6964-21-2 ]
  • [ 58414-52-1 ]
YieldReaction ConditionsOperation in experiment
EXAMPLE 2 This Example illustrates the preparation of (E)-methyl 3-methoxy-2-(3-thienyl)propenoate (compound number 1 of Table II). Methyl 3-thienylacetate was prepared by heating 3-thienylacetic acid in acidic methanol. It is an oil, 1H nmr: delta 3.71 (2H,s), 3.76 (3H,s) ppm.
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