2-Propen-1-one, 1-phenyl-3-(2-pyridinyl)-, (E)-
- Iupac Name：1-phenyl-3-pyridin-2-ylprop-2-en-1-one
- CAS No.: 20890-12-4
- Molecular Weight：209.248
- Modify Date.: 2022-11-07 07:13
1. Names and Identifiers
- 1.1 Name
- 2-Propen-1-one, 1-phenyl-3-(2-pyridinyl)-, (E)-
- 1.2 Synonyms
2-Propen-1-one, 1-phenyl-3-(pyridinyl)- ACMC-20liav azachalcone CHEMBL1717486 CTK0J8284 CTK3A0681 HMS3079I05 MLS002637493 SMR001547031
- View all
- 1.3 CAS No.
- 20890-12-4
- 1.4 CID
- 219207
- 1.5 Molecular Formula
- C14H11NO (isomer)
- 1.6 Inchi
- InChI=1S/C14H11NO/c16-14(12-6-2-1-3-7-12)10-9-13-8-4-5-11-15-13/h1-11H
- 1.7 InChIkey
- GYPWVWMVBAKTHW-UHFFFAOYSA-N
- 1.8 Canonical Smiles
- C1=CC=C(C=C1)C(=O)C=CC2=CC=CC=N2
- 1.9 Isomers Smiles
- C1=CC=C(C=C1)C(=O)C=CC2=CC=CC=N2
2. Properties
- 2.1 PSA
- 29.96000
- 2.1 logP
- 2.97770
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. Synthesis Route
20890-12-4Total: 1 Synthesis Route
5. Computational chemical data
- Molecular Weight: 209.248g/mol
- Molecular Formula: C14H11NO
- Compound Is Canonicalized: True
- XLogP3-AA: 2.7
- Exact Mass: 209.084063974
- Monoisotopic Mass: 209.084063974
- Complexity: 254
- Rotatable Bond Count: 3
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 2
- Topological Polar Surface Area: 30
- Heavy Atom Count: 16
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count: 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 1
- Isotope Atom Count: 0
- Covalently-Bonded Unit Count: 1
- CACTVS Substructure Key Fingerprint: AAADccByIAAAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABwAAAHgAAAAAADAzBngQ8gJIIEACoA7R3RACCgCA1AiAI2CE4ZNgIIPLAlZGEIQhggADIyYcYiICOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
7. Realated Product Infomation
![(e)-3-(dimethylamino)-1-(4-{2-[methyl(2-pyridinyl)amino]ethoxy}phenyl)-2-propen-1-one](https://structimg.guidechem.com/4/4/1860723.png)
skype
