Vilazodone Intermediate
- Iupac Name：ethyl 5-piperazin-1-yl-1-benzofuran-2-carboxylate
- CAS No.: 163521-20-8
- Molecular Weight：274.32
- Modify Date.: 2022-11-01 13:21
1. Names and Identifiers
- 1.1 Name
- Vilazodone Intermediate
- 1.2 Synonyms
2-Benzofurancarboxylic acid, 5-(1-piperazinyl)-, ethyl ester 2-Benzofurancarboxylic acid,5-(1-piperazinyl)-,ethyl ester 5-(1-Piperazinyl)-2-benzofurancarboxylic Acid Ethyl Ester 5-(1-piperazinyl)benzofuran-2-carboxylic acid ethyl ester Ethyl 5-(1-piperazinyl)-1-benzofuran-2-carboxylate Ethyl 5-(1-Piperazinyl)benzofuran-2-2-carboxylate Ethyl 5-(1-Piperazinyl)benzofuran-2-carboxylate Ethyl 5-(piperazin-1-yl)benzofuran-2-carboxylate ethyl 5-piperazin-1-yl-1-benzofuran-2-carboxylate Vilazodone Key interMediates
- View all
- 1.3 CAS No.
- 163521-20-8
- 1.4 CID
- 11266913
- 1.5 EINECS(EC#)
- 1806241-263-5
- 1.6 Molecular Formula
- C15H18N2O3 (isomer)
- 1.7 Inchi
- InChI=1S/C15H18N2O3/c1-2-19-15(18)14-10-11-9-12(3-4-13(11)20-14)17-7-5-16-6-8-17/h3-4,9-10,16H,2,5-8H2,1H3
- 1.8 InChIkey
- ZKLDXJIVWKPASZ-UHFFFAOYSA-N
- 1.9 Canonical Smiles
- CCOC(=O)C1=CC2=C(O1)C=CC(=C2)N3CCNCC3
- 1.10 Isomers Smiles
- CCOC(=O)C1=CC2=C(O1)C=CC(=C2)N3CCNCC3
2. Properties
- 2.1 Density
- 1.197
- 2.1 Melting point
- 146-148°C
- 2.1 Boiling point
- 429 °C at 760 mmHg
- 2.1 Refractive index
- 1.581
- 2.1 Flash Point
- 213.3 °C
- 2.1 Precise Quality
- 274.13200
- 2.1 PSA
- 54.71000
- 2.1 logP
- 2.41290
- 2.1 pKa
- 8.85±0.10(Predicted)
- 2.2 StorageTemp
- Keep in dark place,Sealed in dry,2-8°C
3. MSDS
2.Hazard identification
2.1 Classification of the substance or mixture
no data available
2.2 GHS label elements, including precautionary statements
| Pictogram(s) | no data available |
| Signal word | no data available |
| Hazard statement(s) | no data available |
| Precautionary statement(s) | |
| Prevention | no data available |
| Response | no data available |
| Storage | no data available |
| Disposal | no data available |
2.3 Other hazards which do not result in classification
no data available
4. Other Information
- 4.0 Uses
- 5-(1-Piperazinyl)-2-benzofurancarboxylic Acid Ethyl Ester is used in the synthesis of benzofuran derivatives for mycobacterium tuberculosis DNA GyrB inhibition.
5. Computational chemical data
- Molecular Weight: 274.32g/mol
- Molecular Formula: C15H18N2O3
- Compound Is Canonicalized: True
- XLogP3-AA: 2.3
- Exact Mass: 274.13174244
- Monoisotopic Mass: 274.13174244
- Complexity: 344
- Rotatable Bond Count: 4
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 5
- Topological Polar Surface Area: 54.7
- Heavy Atom Count: 20
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count: 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Isotope Atom Count: 0
- Covalently-Bonded Unit Count: 1
- CACTVS Substructure Key Fingerprint: AAADceBzMAAAAAAAAAAAAAAAAAAAASAAAAA8QAAAAAAAAEgB8AAAHgAQAAAADAzhmAYyzsPABECIAqTSSAKCCAAlIgAIiIFObMgNZjLEtZ+WOSjk0BHK6Ye8/6/+AEAAQAAIAAAAgACAABAAAAAAAAAAAA==
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7. Realated Product Infomation
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