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CAS No.: | 59743-84-9 |
---|---|
Name: | Benzo[b]thiophen-10-methoxycycloheptanone |
Article Data: | 4 |
Molecular Structure: | |
Formula: | C14H10O2S |
Molecular Weight: | 242.298 |
Synonyms: | 10-Methoxy-4H-benzo[4,5]cycloheta[1,2-b]thiophen-4-one; |
Density: | 1.32 g/cm3 |
Melting Point: | 164-166 °C(Solv: methanol (67-56-1)) |
Boiling Point: | 436.4 °C at 760 mmHg |
Flash Point: | 217.7 °C |
Appearance: | light yellow crystal powder |
PSA: | 54.54000 |
LogP: | 3.42330 |
methanol
9,10-dibromo-9,10-dihydro-4H-benzo<4,5>cyclohepta<1,2-b>thiophene-4-one
10-methoxy-4H-benzo<4,5>cyclohepta<1,2-b>thiophen-4-one
Conditions | Yield |
---|---|
Stage #1: methanol; 9,10-dibromo-9,10-dihydro-4H-benzo<4,5>cyclohepta<1,2-b>thiophene-4-one In water for 4h; Reflux; Stage #2: With K2O/MgO In water for 4h; Reagent/catalyst; Reflux; | 59.59% |
9,10-dibromo-9,10-dihydro-4H-benzo<4,5>cyclohepta<1,2-b>thiophene-4-one
A
10-methoxy-4H-benzo<4,5>cyclohepta<1,2-b>thiophen-4-one
B
9-methoxy-4H-benzo<4,5>cyclohepta<1,2-b>thiophene4-one
Conditions | Yield |
---|---|
mother liquors after XXIV diluted warwe and extracted with dichlormethane; Yield given. Multistep reaction. Yields of byproduct given. Title compound not separated from byproducts; |
9,10-dihydro-4H-4-oxobenzo<4,5>cyclohepta<1,2-b>thiophene
10-methoxy-4H-benzo<4,5>cyclohepta<1,2-b>thiophen-4-one
Conditions | Yield |
---|---|
Multi-step reaction with 2 steps 1: N-bromosuccinimide, dibenzyl peroxide / CCl4 / 3 h / Heating; alkaline mother methanolic liquor after XXII was diluted with water and extracted dichlormethane 2: mother liquors after XXIV diluted warwe and extracted with dichlormethane View Scheme |
Conditions | Yield |
---|---|
Stage #1: methanol; C13H6Br2OS for 7h; Reflux; Stage #2: With potassium hydroxide for 3h; Reflux; | 25.8 g |
10-methoxy-4H-benzo<4,5>cyclohepta<1,2-b>thiophen-4-one
10-methoxy-4H-benzo<4,5>cyclohepta<1,2-b>thiophene
Conditions | Yield |
---|---|
With lithium aluminium tetrahydride; aluminium trichloride In tetrahydrofuran; diethyl ether for 0.5h; Heating; reagents was added at 5 deg C; | 85% |
aluminium chloride |
10-methoxy-4H-benzo<4,5>cyclohepta<1,2-b>thiophen-4-one
(1-methyl-4-piperidyl)magnesium chloride
10-methoxy-4-(1-methyl-4-piperidyl)-4H-benzo<4,5>cyclohepta<1,2-b>thiopene-4-ol
Conditions | Yield |
---|---|
With tetrahydrofuran |
4-chloro-1-methylpiperidine
10-methoxy-4H-benzo<4,5>cyclohepta<1,2-b>thiophen-4-one
10-methoxy-4-(1-methyl-4-piperidyl)-4H-benzo<4,5>cyclohepta<1,2-b>thiopene-4-ol
Conditions | Yield |
---|---|
With magnesium 1)Grignard reagent in THF 2)15 deg C, 50min, educt XXIV 3)1.5h room temp.; Yield given. Multistep reaction; |
10-methoxy-4H-benzo<4,5>cyclohepta<1,2-b>thiophen-4-one
4-Bromotetrahydrothiopyran
B
4-(4-tetrahydrothiopyranyl)-10-methoxy-4H-benzo<4,5>cyclohepta<1,2-b>thiophene-4-ol
C
4,4'-bis(tetrahydrothiopyranyl)
Conditions | Yield |
---|---|
With magnesium 1)preparation of Grignard reagent in ether, THF 2)5 deg C 3)1h, 5 deg C, 3h room temp.; Yield given. Multistep reaction. Yields of byproduct given; | |
With magnesium 1)ether, THF, 5 deg C 2)1h, 5 deg C, 3h room temp.; Yield given. Multistep reaction. Yields of byproduct given; |
10-methoxy-4H-benzo<4,5>cyclohepta<1,2-b>thiophen-4-one
trimethyl phosphonoacetate
A
[10-Methoxy-4H-benzo[4,5]cyclohepta[1,2-b]thiophen-4-ylidene]-acetic acid methyl ester
B
methyl (10-methoxy-4H-benzo<4,5>cyclohepta<1,2-b>thiophen-4-ylidene)acetate
Conditions | Yield |
---|---|
With sodium hydride 1) paraffin oil, DMSO, 30 min. r.t., 2) DMF, 90 deg C, 15 h; Yield given. Multistep reaction. Yields of byproduct given; |
10-methoxy-4H-benzo<4,5>cyclohepta<1,2-b>thiophen-4-one
ketotifen
Conditions | Yield |
---|---|
Multi-step reaction with 2 steps 1: Mg / 1)Grignard reagent in THF 2)15 deg C, 50min, educt XXIV 3)1.5h room temp. 2: 97 percent / HCl / H2O / 1 h / Heating View Scheme | |
Multi-step reaction with 2 steps 1: THF 2: aq. HCl / 1 h / 100 °C View Scheme |
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The 4H-Benzo[4,5]cyclohepta[1,2-b]thiophen-4-one,10-methoxy- is an organic compound with C14H10O2S. With the CAS registry number 59743-84-9, the systematic name of this chemical is 10-methoxy-4H-benzo[4,5]cyclohepta[1,2-b]thiophen-4-one. It is used as the Ketotifen intermediate.
The other characteristics of this product can be summarized as: (1)ACD/LogP: 2.32; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 2; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 1; (6)Polar Surface Area: 54.54 Å2; (7)Index of Refraction: 1.661; (8)Molar Refractivity: 67.6 cm3; (9)Molar Volume: 182.8 cm3; (10)Polarizability: 26.8×10-24 cm3; (11)Surface Tension: 55.3 dyne/cm; (12)Density: 1.32 g/cm3; (13)Flash Point: 217.7 °C; (14)Enthalpy of Vaporization: 69.28 kJ/mol; (15)Boiling Point: 436.4 °C at 760 mmHg; (16)Vapour Pressure: 8.11E-08 mmHg at 25°C.
People can use the following data to convert to the molecule structure.
1. SMILES:O=C1c3c(\C=C(\OC)c2sccc12)cccc3
2. InChI:InChI=1/C14H10O2S/c1-16-12-8-9-4-2-3-5-10(9)13(15)11-6-7-17-14(11)12/h2-8H,1H3
3. InChIKey:ZSGIVIUNURDDJL-UHFFFAOYAD
4. Std. InChI:InChI=1S/C14H10O2S/c1-16-12-8-9-4-2-3-5-10(9)13(15)11-6-7-17-14(11)12/h2-8H,1H3
5. Std. InChIKey:ZSGIVIUNURDDJL-UHFFFAOYSA-N