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Chemistry
Heterocyclic Building Blocks
Thiophenes
methylthiophene
Methyl 5-methylthiophene-3-carboxylate
Chemistry
Material Science
Heterocyclic Building Blocks
Organic Building Blocks Electronic Materials
Thiophenes
Esters Organic Light-Emitting Diode (OLED) Materials
methylthiophene
2-thienyl methyl thiophene-3-carboxylate

[ CAS No. 88770-18-7 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 88770-18-7
Chemical Structure| 88770-18-7
Chemical Structure| 88770-18-7
Structure of 88770-18-7 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 88770-18-7 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 88770-18-7 ]

SDS Specification
Alternatived Products of [ 88770-18-7 ]

Product Details of [ 88770-18-7 ]

CAS No. :88770-18-7 MDL No. :MFCD02245126
Formula : C7H8O2S Boiling Point : -
Linear Structure Formula :- InChI Key :DSVLFSAWVFGCEJ-UHFFFAOYSA-N
M.W : 156.20 Pubchem ID :4644182
Synonyms :

Calculated chemistry of [ 88770-18-7 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.29
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 40.56
TPSA : 54.54 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) : -5.93 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.24
Log Po/w (XLOGP3) : 1.86
Log Po/w (WLOGP) : 1.84
Log Po/w (MLOGP) : 1.25
Log Po/w (SILICOS-IT) : 2.79
Consensus Log Po/w : 2.0

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.22
Solubility : 0.945 mg/ml ; 0.00605 mol/l
Class : Soluble
Log S (Ali) : -2.63
Solubility : 0.369 mg/ml ; 0.00236 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.12
Solubility : 1.2 mg/ml ; 0.00766 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.39

Safety of [ 88770-18-7 ]

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

Application In Synthesis of [ 88770-18-7 ]

* 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 [ 88770-18-7 ]

[ 88770-18-7 ] Synthesis Path-Downstream   1~16

  • 1
  • [ 88770-18-7 ]
  • [ 221061-14-9 ]
Reference： [1]Patent: WO2013/32804,2013,A1
  • 2
  • [ 88770-18-7 ]
  • [ 221060-79-3 ]
Reference： [1]Patent: WO2013/32804,2013,A1
  • 3
  • [ 88770-18-7 ]
  • [ 221060-74-8 ]
Reference： [1]Patent: WO2013/32804,2013,A1
  • 4
  • [ 88770-18-7 ]
  • [ 221060-86-2 ]
Reference： [1]Patent: WO2013/32804,2013,A1
  • 5
  • [ 88770-18-7 ]
  • 4-chloro-2,8-dimethyl-thieno[2,3-b][1,5]benzoxazepine [ No CAS ]
Reference： [1]Patent: WO2013/32804,2013,A1
  • 6
  • [ 88770-18-7 ]
  • [ 1426313-43-0 ]
Reference： [1]Patent: WO2013/32804,2013,A1
  • 7
  • [ 88770-18-7 ]
  • [ 1426313-31-6 ]
Reference： [1]Patent: WO2013/32804,2013,A1
  • 8
  • [ 88770-18-7 ]
  • 3-[4-(2,8-dimethylthieno[2,3-b][1,5]benzoxazepin-4-yl)piperazin-1-yl]-2,2-dimethylpropanoic acid dihydrochloride [ No CAS ]
Reference： [1]Patent: WO2013/32804,2013,A1
  • 9
  • [ 88770-18-7 ]
  • [ 1426313-35-0 ]
Reference： [1]Patent: WO2013/32804,2013,A1
  • 10
  • [ 88770-18-7 ]
  • [ 19156-50-4 ]
YieldReaction ConditionsOperation in experiment
93.32% With water; sodium hydroxide; In methanol; at 65℃; for 0.75h; To a 250 mL flask add methyl 5-methylthiophene-3-carboxylate (16.4 g, 104.99 mmoles, 1.00 equiv) and dissolve in methanol (57.40 mL). Add NaOH (12.60 g, 314.97 mmoles, 3 equiv) and water (19.68 mL). Heat the suspension at reflux (65°C) for 45 min., until the reaction is complete by LC-MS. Cool the reaction mixture to room temperature, then add 5M aqueous HCl (85 mL, 5vol), followed by ethyl acetate(130 mL, 7.5vol). Stir for 15 min., until all solids are dissolved. Separate the layers and extract the aqueous layer with ethyl acetate (2 x 130 mL). Wash the combined organics with water (3 x 130 mL), then brine (85 mL). Dry over sodium sulfate, filter and concentrate to give a solid of 5-methylthiophene-3-carboxylic acid (13.93 g, 93.32percent yield). MS (m/z): 141.0 (M-H). 1H NMR (400.13 MHz, CDC13): 7.99 (d, J= 1.5 Hz, 1H), 7.20 (d, t= 1.5 Hz, 1H), 2.50 (d, J= 1.5, 3H).
Reference： [1]Patent: WO2013/32804,2013,A1 .Location in patent: Page/Page column 6; 7
  • 11
  • [ 67-56-1 ]
  • [ 29421-92-9 ]
  • [ 201230-82-2 ]
  • [ 88770-18-7 ]
YieldReaction ConditionsOperation in experiment
87.42% With 1,3-bis-(diphenylphosphino)propane; palladium diacetate; triethylamine; In dimethyl sulfoxide; at 70℃; under 1551.49 Torr; Combine 4-bromo-2-methyl-thiophene (24.5 g, 138.37 mmol), bis-(1,3- diphenylphosphino)propane (2.35 g, 5.53 mmol), palladium acetate (1.24 g, 5.53 mmol), triethylamine (38.57 mL, 276.73 mmol), methanol (40 mL) and dimethyl sulphoxide (80 mL) and purge the reaction vessel with carbon monoxide. Pressurize to 30 PSI with carbon monoxide and heat to 70C, with stirring overnight under carbon monoxide.Evaporate the volatiles under reduced pressure to give a dark orange solution. Add water (300 mL) and extract with ethyl acetate (3 x 150 mL) then wash the combined organic extracts with water (2 x 100 mL). Dry over sodium sulphate, filter and evaporate under reduced pressure. Add 10% diethyl ether in iso-hexane (500 mL) and remove the resulting dark yellow precipitate by filtration. Evaporate the filtrate under reduced pressure to give methyl 5-methylthiophene-3-carboxylate (18.894 g, 87.42% yield) as a liquid. 1H MR (400.13 MHz, CDC13): ? 7.84 (d, J= 1.5, 1H), 7.16 (t, J= 1.5, 1H), 3.83 (s, 3H) and 2.46 (d, J=1.5, 3H)
Reference： [1]Patent: WO2013/32804,2013,A1 .Location in patent: Page/Page column 6
  • 12
  • [ 88770-18-7 ]
  • methyl 2-bromo-5-methylthiophene-3-carboxylate [ No CAS ]
YieldReaction ConditionsOperation in experiment
With N-Bromosuccinimide; In N,N-dimethyl-formamide; at 20℃; for 36.0h; Intermediate 3-2-A. Methyl 2-bromo-5-methylthiophene-3-carboxylateTo a solution of <strong>[88770-18-7]methyl 5-methylthiophene-3-carboxylate</strong> (CAS 88770-18-7, 440 mg, 2.817 mmol) in DMF (4.8 mL) at 0 C was added a solution of NBS (501 mg, 2.817 mmol) in DMF (4 mL). The mixture was then stirred at room temperature for 18 h. At that point additional NBS (50 mg, 0.281 mmol) was added and then the mixture was stirred at room temperature for another 18 h. The reaction mixture was then diluted with EtOAc, and then washed with H20. The aqueous layer was then extracted three times with EtOAc. The combined organics were then washed with brine, dried over MgS04, filtered, and then concentrated. The resulting residue was purified by silica gel flash column chromatography (hexane/EtOAc = 1/0 to 9/1) to afford the title compound. 1H-NMR (400 MHz, DMSO-cf6) delta 7.10 (d, J=1 .2 Hz, 1 H), 3.79 (s, 3H), 2.40 (d, J=1 .2 Hz, 3H).
Reference： [1]Patent: WO2016/1876,2016,A1 .Location in patent: Page/Page column 64
  • 13
  • [ 88770-18-7 ]
  • [ 1242851-25-7 ]
Reference： [1]Patent: WO2016/1876,2016,A1
  • 14
  • [ 88770-18-7 ]
  • 1-(4-(4-((2-bromo-5-methylthiophen-3-yl)methoxy)phenyl)piperidin-1-yl)propan-1-one [ No CAS ]
Reference： [1]Patent: WO2016/1876,2016,A1
  • 15
  • [ 88770-18-7 ]
  • C7H7O2S2(1-)*Li(1+) [ No CAS ]
YieldReaction ConditionsOperation in experiment
With sulfur; lithium diisopropyl amide; In tetrahydrofuran; at -70 - 20℃; for 6.0h; In a 500 ml three-neck reaction flask, 15.6 g (0.1 mol) of <strong>[88770-18-7]2-methyl-4-methoxycarbonylthiophene</strong> was added.Sulfur 3.8g (0.12mol), anhydrous tetrahydrofuran 62.4g,Cool to minus 70 ± 5 C,30 ml (0.12 mol) of a 4 mol/L solution of lithium diisopropylamide tetrahydrofuran was slowly added dropwise.After the completion of the dropwise addition, the reaction was stirred at room temperature for 6 hours.The reaction solution was acidified with 36% hydrochloric acid in an ice bath, pH=6, and stirred for 3 h.Then, 49.7 g (0.7 mol) of chlorine gas was added dropwise thereto.150g of dichloromethane solution,After stirring at room temperature, the layers were separated, and the aqueous layer was extracted with 50 g of dichloromethane.The dichloromethane layer was decomposed under reduced pressure to give 24.1 g of 2-methyl-3-thiophene-5-methoxycarbonylsulfonyl chloride. The yield was 94.7%, and the product content was 98.5%.
Reference： [1]Patent: CN108752312,2018,A .Location in patent: Paragraph 0030-0035
  • 16
  • [ 88770-18-7 ]
  • [ 524731-02-0 ]
YieldReaction ConditionsOperation in experiment
87% With hydrazine hydrate In ethanol at 20℃; Reflux; 5-Methylthiophene-3-carbohydrazide Methyl 5-methylthiophene-3-carboxylate (950 mg, 6.08 mmol) was dissolved in ethanol (9.5 mL) and hydrazine hydrate (1.48 mL, 30.4 mmol) was added. It was stirred underrefluxfor 6 h and over the weekend at rt. The reaction mixture was concentrated under reduced pressure. The residue was treated with dichloromethane and concentrated to dryness obtaining 830 mg (87%) of the title compound which was used without further purification in the next step.LC-MS (Method 2): Rt= 0.61 min; MS (ESIpos): m/z = 157 [m+H]1H-NMR (400MHz, DMSO-d6): d [ppm]= 2.43 (d, 3H), 4.42 (br s, 2H), 7.17 (t, 1H), 7.82 (d, 1H), 9.49 (s, 1H).
Reference： [1]Current Patent Assignee: Helmholtz Association; BAYER AG - WO2021/28382, 2021, A1 Location in patent: Page/Page column 155-156

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