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[ CAS No. 5118-06-9 ] {[proInfo.proName]}

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Chemical Structure| 5118-06-9
Chemical Structure| 5118-06-9
Structure of 5118-06-9 * Storage: {[proInfo.prStorage]}

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Product Details of [ 5118-06-9 ]

CAS No. :5118-06-9 MDL No. :MFCD00055642
Formula : C6H6O3S Boiling Point : No data available
Linear Structure Formula :- InChI Key :SEMVRXMFCHXUMD-UHFFFAOYSA-N
M.W : 158.18 Pubchem ID :581127
Synonyms :

Calculated chemistry of [ 5118-06-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.17
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 37.62
TPSA : 74.77 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.86 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.51
Log Po/w (XLOGP3) : 1.98
Log Po/w (WLOGP) : 1.24
Log Po/w (MLOGP) : 0.29
Log Po/w (SILICOS-IT) : 1.89
Consensus Log Po/w : 1.38

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.31
Solubility : 0.782 mg/ml ; 0.00494 mol/l
Class : Soluble
Log S (Ali) : -3.18
Solubility : 0.105 mg/ml ; 0.000667 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.16
Solubility : 11.1 mg/ml ; 0.07 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 1.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.21

Safety of [ 5118-06-9 ]

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

Application In Synthesis of [ 5118-06-9 ]

* 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 [ 5118-06-9 ]

[ 5118-06-9 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 5118-06-9 ]
  • [ 89380-76-7 ]
  • [ 89380-77-8 ]
YieldReaction ConditionsOperation in experiment
Example 1 Synthesis of Representative Thiophene-Containing Monomers Methyl 3-aminothiophene-2-carboxylate was Boc-protected and the resulting ester was saponified to yield 3-[(tert-butoxy)carbonylamino]-2-thiophene-carboxylic acid (11). Methyl 3-hydroxythiophene-2-carboxylate (12) was prepared by cyclization of methylthioglycolate and methyl-2-chloroacrylate in methanolic sodium methoxide (Huddleston et al., Synth. Commun. 1979, 9, 731).
  • 3
  • [ 5118-06-9 ]
  • [ 79756-81-3 ]
  • methyl 3-(1-(2-(trifluoromethyl)phenyl)ethoxy)thiophene-2-carboxylate [ No CAS ]
YieldReaction ConditionsOperation in experiment
92% Compound 44 (2.10g, 13.29mmol), compound 45 (2.90g, 15.26mmol) and triphenyl phosphine (4.66g, 17.79mmol) was added to DCM (50mL),Stir for 15 min in an ice bath to reduce the solution to 0 C and continue stirring for 20 min.Diisopropyl azodicarboxylate (3.60 g, 17.82 mmol) was added and stirred at room temperature for 5 hours.The reaction solution was spun and separated by silica gel column chromatography using a petroleum ether and ethyl acetate system (PE:EA=150:1 to 60:1).A pale yellow solid 46 (4.03 g, 92%).
92% With di-isopropyl azodicarboxylate; triphenylphosphine; In dichloromethane; at 0 - 20℃; for 5h; To a solution of 6 (2.10 g, 13.29 mmol) in DCM (50 mL), commercial compound 7a (2.90 g, 15.26 mmol) and triphenylphosphine (4.66 g,17.79 mmol) was added. After stirring at 0 C for 20 min, diisopropyl azodicarboxylate (3.60 g, 17.82 mmol) was added and stirred at room temperature for 5 h. The reaction solution concentrated under vacuum and the residue was purified by flash chromatography, eluting with a gradient of 1%-5% EA in PE, to give 8a(4.03 g, 92%)as a light yellow solid. 1H NMR (400 MHz, Chloroform-d) δ 7.91 (d, J = 7.8 Hz, 1H), 7.61(d, J = 7.9 Hz, 1H), 7.55 (t, J = 7.3 Hz, 1H), 7.34 (t, J = 7.8 Hz, 1H), 7.23(dd, J = 5.4, 2.0 Hz, 1H), 6.68 (dd, J = 5.6, 1.6 Hz, 1H), 5.78 (q, J = 6.3Hz, 1H), 3.87 (s, 3H), 1.71 (d, J = 6.3 Hz, 3H). 13C NMR (101 MHz,Chloroform-d) δ 161.00, 158.75, 142.16-140.00 (m), 131.81, 129.40,126.54 (d, J = 35.8 Hz), 125.66 (d, J = 30.4 Hz), 125.06 (d, J = 30.4Hz), 124.49 (q, J = 5.8 Hz), 123.36 (d, J = 273.8 Hz), 116.99, 110.13,74.45, 50.51, 23.62. MS (ESI) m/z calcd. for C15H13F3O3S (M+H)+331.05.
63.7% With triphenylphosphine; diethylazodicarboxylate; In dichloromethane; at 20℃; for 12h;Cooling with ice; Methyl 3-hydroxythiophene-2-carboxylate (5 g, 26.8 mmol) and l-(2- (trifluoromethyl)phenyl)ethan-l-ol (5.61 g, 29.5 mmol) were dissolved in DCM (80 mL) and cooled in an ice bath. Following, triphenylphosphine (10.18 g, 38.9 mmol) was added and DEAD (6.97 g, 38.9 mmol) was added dropwise. After the addition, the reaction was removed from the ice bath and stirred at room temperature for 12 hours. The crude reaction was condensed and adsorbed onto silica and purified via flash chromatography using Hexanes/EtOAC. The title compound was isolated as white solid/crystals methyl 3- (l-(2-(trifluoromethyl)phenyl)ethoxy)thiophene-2-carboxylate (6.12 g, 63.7%).
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