- Multistructure 3D-QSAR Studies on a Series of Conformationally Constrained Butyrophenones Docked into a New Homology Model of the 5-HT2A ReceptorDezi, Cristina; Brea, Jose; Alvarado, Mario; Ravina, Enrique; Masaguer, Christian F.; et al, Journal of Medicinal Chemistry, 2007, 50(14), 3242-3255
Cas no 945953-48-0 (2-Pentyl-6,7-dihydro-5H-benzobthiophen-4-one)
945953-48-0 structure
Product Name:2-Pentyl-6,7-dihydro-5H-benzobthiophen-4-one
CAS No:945953-48-0
MF:C13H18OS
MW:222.346422672272
MDL:MFCD09832172
CID:1036102
PubChem ID:16737785
Update Time:2024-10-25
2-Pentyl-6,7-dihydro-5H-benzobthiophen-4-one Chemical and Physical Properties
Names and Identifiers
-
- 2-Pentyl-6,7-dihydrobenzo[b]thiophen-4(5H)-one
- 6,7-dihydro-2-pentyl-Benzo[b]thiophen-4(5H)-one
- 2-pentyl-6,7-dihydro-5H-1-benzothiophen-4-one
- 6,7-Dihydro-2-pentylbenzo[b]thiophen-4(5H)-one (ACI)
- 2-Pentyl-4,5,6,7-tetrahydro-1-benzothiophen-4-one
- MFCD09832172
- DB-079966
- 945953-48-0
- VMB95348
- 2-PENTYL-6,7-DIHYDRO-5H-BENZO[B]THIOPHEN-4-ONE
- AKOS016009703
- CS-0341208
- SB40154
- 6,7-Dihydro-2-pentylbenzo[b]thiophen-4(5H)-one
- AS-39927
- C13H18OS
- DTXSID40587481
- 2-Pentyl-6,7-dihydro-1-benzothiophen-4(5H)-one
- 2-Pentyl-6,7-dihydro-5H-benzobthiophen-4-one
-
- MDL： MFCD09832172
- Inchi： 1S/C13H18OS/c1-2-3-4-6-10-9-11-12(14)7-5-8-13(11)15-10/h9H,2-8H2,1H3
- InChI Key： CXJRZQPQBNHPPA-UHFFFAOYSA-N
- SMILES： O=C1CCCC2=C1C=C(CCCCC)S2
Computed Properties
- Exact Mass: 222.10800
- Monoisotopic Mass: 222.10783637g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 1
- Heavy Atom Count: 15
- Rotatable Bond Count: 4
- Complexity: 227
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 4
- Topological Polar Surface Area: 45.3?2
Experimental Properties
- Density: 1.1±0.1 g/cm3
- Boiling Point: 345.5±21.0 °C at 760 mmHg
- Flash Point: 162.8±22.1 °C
- PSA: 45.31000
- LogP: 3.99980
- Vapor Pressure: 0.0±0.8 mmHg at 25°C
2-Pentyl-6,7-dihydro-5H-benzobthiophen-4-one Security Information
- Signal Word：warning
- Hazard Statement： H303May be harmful if swallowed+H313Skin contact may be harmful+H333Inhalation may be harmful to the body
- Warning Statement： P264+P280+P305+P351+P338+P337+P313
- Safety Instruction： H303+H313+H333
- Storage Condition：storage at -4℃ (1-2weeks), longer storage period at -20℃ (1-2years)
2-Pentyl-6,7-dihydro-5H-benzobthiophen-4-one Customs Data
- HS CODE：2934999090
- Customs Data：
China Customs Code:
2934999090Overview:
2934999090. Other heterocyclic compounds. VAT:17.0%. Tax refund rate:13.0%. Regulatory conditions:nothing. MFN tariff:6.5%. general tariff:20.0%
Declaration elements:
Product Name, component content, use to
Summary:
2934999090. other heterocyclic compounds. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0%
2-Pentyl-6,7-dihydro-5H-benzobthiophen-4-one Pricemore >>
| Related Categories | No. | Product Name | Cas No. | Purity | Specification | Price | update time | Inquiry |
|---|---|---|---|---|---|---|---|---|
| JIE DA WEI （ SHANG HAI ） YI YAO KE JI FA ZHAN Co., Ltd. | 10R0194-1g |
2-Pentyl-6,7-dihydro-5H-benzo[b]thiophen-4-one |
945953-48-0 | 95% | 1g |
8463.46CNY | 2021-05-07 | |
| JIE DA WEI （ SHANG HAI ） YI YAO KE JI FA ZHAN Co., Ltd. | 10R0194-5g |
2-Pentyl-6,7-dihydro-5H-benzo[b]thiophen-4-one |
945953-48-0 | 95% | 5g |
33904.74CNY | 2021-05-07 | |
| JIE DA WEI （ SHANG HAI ） YI YAO KE JI FA ZHAN Co., Ltd. | 10R0194-500mg |
2-Pentyl-6,7-dihydro-5H-benzo[b]thiophen-4-one |
945953-48-0 | 95% | 500mg |
4655.75CNY | 2021-05-07 | |
| JIE DA WEI （ SHANG HAI ） YI YAO KE JI FA ZHAN Co., Ltd. | 10R0194-250mg |
2-Pentyl-6,7-dihydro-5H-benzo[b]thiophen-4-one |
945953-48-0 | 95% | 250mg |
2756.14CNY | 2021-05-07 | |
| JIE DA WEI （ SHANG HAI ） YI YAO KE JI FA ZHAN Co., Ltd. | 10R0194-100mg |
2-Pentyl-6,7-dihydro-5H-benzo[b]thiophen-4-one |
945953-48-0 | 95% | 100mg |
1797.85CNY | 2021-05-07 | |
| JIE DA WEI （ SHANG HAI ） YI YAO KE JI FA ZHAN Co., Ltd. | 10R0194-50mg |
2-Pentyl-6,7-dihydro-5H-benzo[b]thiophen-4-one |
945953-48-0 | 95% | 50mg |
1322.95CNY | 2021-05-07 | |
| Alichem | A169005696-250mg |
2-Pentyl-6,7-dihydrobenzo[b]thiophen-4(5H)-one |
945953-48-0 | 95% | 250mg |
$261.45 | 2023-08-31 | |
| Alichem | A169005696-1g |
2-Pentyl-6,7-dihydrobenzo[b]thiophen-4(5H)-one |
945953-48-0 | 95% | 1g |
$634.28 | 2023-08-31 | |
| Alichem | A169005696-5g |
2-Pentyl-6,7-dihydrobenzo[b]thiophen-4(5H)-one |
945953-48-0 | 95% | 5g |
$1888.70 | 2023-08-31 | |
| Chemenu | CM155507-1g |
2-Pentyl-6,7-dihydrobenzo[b]thiophen-4(5H)-one |
945953-48-0 | 95% | 1g |
$619 | 2021-08-05 |
2-Pentyl-6,7-dihydro-5H-benzobthiophen-4-one Production Method
Production Method 1
Reaction Conditions
1.1 Reagents: Trifluoroacetic acid , Trifluoroacetic anhydride ; 0 °C; 12 h, rt
1.2 Reagents: Sodium bicarbonate Solvents: Water ; basified, cooled
1.2 Reagents: Sodium bicarbonate Solvents: Water ; basified, cooled
Reference
2-Pentyl-6,7-dihydro-5H-benzobthiophen-4-one Raw materials
2-Pentyl-6,7-dihydro-5H-benzobthiophen-4-one Preparation Products
2-Pentyl-6,7-dihydro-5H-benzobthiophen-4-one Related Literature
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A. B. F. da Silva,K. Capelle Phys. Chem. Chem. Phys., 2009,11, 4564-4569
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Ana G. Neo,Ana Bornadiego,Jesús Díaz,Stefano Marcaccini,Carlos F. Marcos Org. Biomol. Chem., 2013,11, 6546-6555
-
Zhiyan Chen,Nan Wu,Yaobing Wang,Bing Wang,Yingde Wang J. Mater. Chem. A, 2018,6, 516-526
-
Vishwesh Venkatraman,Marco Foscato,Vidar R. Jensen,Bj?rn K?re Alsberg J. Mater. Chem. A, 2015,3, 9851-9860
-
Kay S. McMillan,Anthony G. McCluskey,Annette Sorensen,Marie Boyd,Michele Zagnoni Analyst, 2016,141, 100-110
945953-48-0 (2-Pentyl-6,7-dihydro-5H-benzobthiophen-4-one) Related Products
- 13414-95-4(4,5,6,7-tetrahydro-1-benzothiophen-4-one)
- 19995-43-8(Benzo[b]thiophen-4(5H)-one, 6,7-dihydro-5-methyl-)
- 74458-89-2(2-Acetyl-6,7-dihydro-benzobthiophen-4(5H)-one)
- 851634-60-1(4,5,6,7-tetrahydro-1-benzothiophene-3-carbaldehyde)
- 61942-70-9(4H-Cyclohepta[b]thiophen-4-one, 5,6,7,8-tetrahydro-)
- 5650-51-1(5,6-Dihydrocyclopenta[b]thiophen-4-one)
- 33449-56-8(3-Methyl-6,7-dihydrobenzo[b]thiophen-4(5H)-one)
- 110057-53-9(Ethanone, 1-(4,5,6,7-tetrahydro-2-methylbenzo[b]thien-3-yl)-)
- 71189-28-1(Benzo[b]thiophen-4(5H)-one, 6,7-dihydro-6,6-dimethyl-)
- 20892-17-5(1,3-dimethyl-6,7-dihydro-2-benzothiophen-4(5{H})-one)
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