1. Namen und Bezeichner
- 1.1 Produktname
- trans-4-Phenyl-L-prolin
- 1.2 Synonyme
- (4S)-4-Phenyl-L-proline;trans-4-Phenyl-L-proline;(2S,4S)-4-phenylpyrrolidine-2-carboxylic acid;trans-4-Phenyl-L-proline, (2S,4S)-2-Carboxy-4-phenylpyrrolidine;TRANS-4-PHENYL-L-PROLINE(RS20013976)
- 1.3 CAS No.
- 96314-26-0
- 1.4 CID
- 12805582
- 1.5 EINECS-Nummer
- 416-020-1
- 1.6 Summenformel
- C11H13NO2
- 1.7 Inchi
- InChI=1S/C11H13NO2/c13-11(14)10-6-9(7-12-10)8-4-2-1-3-5-8/h1-5,9-10,12H,6-7H2,(H,13,14)/t9-,10+/m1/s1
- 1.8 InchiKey
- JHHOFXBPLJDHOR-ZJUUUORDSA-N
- 1.9 Kanonisch SMILES
- C1C(CNC1C(=O)O)C2=CC=CC=C2
- 1.10 Isomere SMILES
- C1[C@H](CN[C@@H]1C(=O)O)C2=CC=CC=C2
2. Eigenschaften
- 2.1 pKa
- 2.25±0.40(Predicted)
3. Sicherheit
- 3.1 Gefahrencodes
- Xn
- 3.2 R-Satz
- 43-62
- 3.3 S-Satz
- 22-36 / 37
- 3.4 Sicherheit und Gefahren
-
| Gefahrencodes |
Xn |
| R-Satz |
43-62 |
| S-Satz |
22-36 / 37 |
4. SDB-Informationen
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
5. Synthetischer Weg.
96314-26-0Total: 4 Synthetischer Weg.
6. Vorläufer und Produkt
7. Computerchemische Daten
- Molecular Weight：191.23g/mol
- Molecular Formula：C11H13NO2
- Compound Is Canonicalized：True
- Exact Mass：-1
- XLogP3-AA：191.094628657
- Monoisotopic Mass：191.094628657
- Complexity：211
- Rotatable Bond Count：2
- Hydrogen Bond Donor Count：2
- Hydrogen Bond Acceptor Count：3
- Topological Polar Surface Area：49.3
- Heavy Atom Count：：14
- Defined Atom Stereocenter Count：2
- 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：AAADccByMAAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABAAAAHgAQCAAADSjBmAQwCILAAgCIAiDSCAACAAAgAAAIiIGIAIgKIDKAkTGEYAAkkACYiAeY2fCOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
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Tel:
Update Time:2023/06/28
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Tel:
Update Time:2024/06/17
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Tel:
Update Time:2019/07/29
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Tel:
Update Time:2019/10/26
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Tel:
Update Time:2019/02/25
9. Realisierte Produktinformationen
DE
