trans-4-Fenil-L-prolina
- IUPAC Nombre：(2S,4S)-4-phenylpyrrolidine-2-carboxylic acid
- CAS Registry Number: 96314-26-0
- Peso molecular：191.23
1. Nombres y Identificadores
- 1.1 Nombre del producto
- trans-4-Fenil-L-prolina
- 1.2 Sinónimos
(4S)-4-Phenyl-L-prolinetrans-4-Phenyl-L-proline(2S,4S)-4-phenylpyrrolidine-2-carboxylic acidtrans-4-Phenyl-L-proline, (2S,4S)-2-Carboxy-4-phenylpyrrolidineTRANS-4-PHENYL-L-PROLINE(RS20013976)
- 1.3 CAS Registry Number
- 96314-26-0
- 1.4 CID
- 12805582
- 1.5 Número EINECS
- 416-020-1
- 1.6 Fórmula molecular
- C11H13NO2 (isomer)
- 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 Canónico SMILES
- C1C(CNC1C(=O)O)C2=CC=CC=C2
- 1.10 Isómero SMILES
- C1[C@H](CN[C@@H]1C(=O)O)C2=CC=CC=C2
2. Propiedades
- 2.1 Densidad
- 1.186
- 2.2 Punto de Derretimiento
- >300 °C (decomp)
- 2.3 Punto de Hierro
- 372.8 °C at 760 mmHg
- 2.4 Índice refractivo
- 1.562
- 2.5 Punto de Flash
- 372.8 °C at 760 mmHg
- 2.6 PSA
- 49.33000
- 2.7 logP
- 1.54550
- 2.8 pKa
- 2.25±0.40(Predicted)
3. Seguridad y Manejo
- 3.1 Códigos de peligro
- Xn
- 3.2 Frase R
- 43-62
- 3.3 Frase S
- 22-36 / 37
- 3.4 Descripción del peligro
- H317
- 3.5 Seguridad y riesgos
-
| Códigos de peligro |
Xn |
| Frase R |
43-62 |
| Frase S |
22-36 / 37 |
4. 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
5. Árbol de objetos
96314-26-0Total: 4 Árbol de objetos
6. Precursores y productos
7. Datos químicos computacionales
- Peso molecular: 191.23g/mol
- Fórmula molecular: C11H13NO2
- Compound Is Canonicalized: True
- XLogP3-AA: -1
- Exact Mass: 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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9. información real del producto
skype
4YRS
