trans-4-Cyclohexyl-L-proline
- Iupac Name：(2S,4S)-4-cyclohexylpyrrolidine-2-carboxylic acid
- CAS No.: 103201-78-1
- Molecular Weight：197.28
- Modify Date.: 2022-11-22 19:59
- Introduction:
Trans-4-Cyclohexyl-L-proline, with the chemical formula C12H19NO2 and CAS registry number 103201-78-1, is a compound known for its role as a chiral building block in organic synthesis. This white crystalline solid is characterized by its cyclohexyl and proline functional groups. It is commonly used in the preparation of pharmaceutical intermediates and as a catalyst in asymmetric synthesis. Trans-4-Cyclohexyl-L-proline offers a versatile platform for the introduction of cyclohexyl and proline moieties into different molecules, making it a valuable tool in drug discovery and development.
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1. Names and Identifiers
- 1.1 Name
- trans-4-Cyclohexyl-L-proline
- 1.2 Synonyms
(2S,4S)-4-cyclohexylpyrrolidine-2-carboxylic acid (4S)- 4-cyclohexyl-L-Proline (4S)-4-Cyclohexyl-L-proline (TRANS)-4-CYCLOHEXYL-L-PROLINE Fosinopril Intermediate 2 H-Chpro-OH H-Chpro-OH【trans-4-Cyclohexyl-L-proline】 L-Proline, 4-cyclohexyl-, (4S)- MFCD08063935 T5MTJ BVQ D- AL6TJ &&(2S,4S)- Form TRANS-4-CYCLOHEXYL-L-PROLINE (FOSINOPRIL''S INTERMEDIATE 2)
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- 1.3 CAS No.
- 103201-78-1
- 1.4 CID
- 9815559
- 1.5 EINECS(EC#)
- 600-406-3
- 1.6 Molecular Formula
- C11H19NO2 (isomer)
- 1.7 Inchi
- InChI=1S/C11H19NO2/c13-11(14)10-6-9(7-12-10)8-4-2-1-3-5-8/h8-10,12H,1-7H2,(H,13,14)/t9-,10+/m1/s1
- 1.8 InChIkey
- XRZWVSXEDRYQGC-ZJUUUORDSA-N
- 1.9 Canonical Smiles
- C1CCC(CC1)C2CC(NC2)C(=O)O
- 1.10 Isomers Smiles
- C1CCC(CC1)[C@@H]2C[C@H](NC2)C(=O)O
2. Properties
- 2.1 Density
- 1.114
- 2.1 Melting point
- 260-262 °C(Solv: methanol (67-56-1); ethyl ether (60-29-7))
- 2.1 Boiling point
- 343.919 °C at 760 mmHg
- 2.1 Refractive index
- 1.517
- 2.1 Flash Point
- 161.797 °C
- 2.1 Precise Quality
- 197.14200
- 2.1 PSA
- 49.33000
- 2.1 logP
- 1.95820
- 2.1 pKa
- 2.35±0.40(Predicted)
- 2.2 StorageTemp
- Keep in dark place,Inert atmosphere,2-8°C
3. MSDS
2.Hazard identification
2.1 Classification of the substance or mixture
Acute toxicity - Oral, Category 4
Skin sensitization, Category 1
Reproductive toxicity, Category 2
2.2 GHS label elements, including precautionary statements
| Pictogram(s) |    |
| Signal word | Danger |
| Hazard statement(s) | H302 Harmful if swallowed H317 May cause an allergic skin reaction H361 Suspected of damaging fertility or the unborn child |
| Precautionary statement(s) | |
| Prevention | P264 Wash ... thoroughly after handling. P270 Do not eat, drink or smoke when using this product. P261 Avoid breathing dust/fume/gas/mist/vapours/spray. P272 Contaminated work clothing should not be allowed out of the workplace. P280 Wear protective gloves/protective clothing/eye protection/face protection. P201 Obtain special instructions before use. P202 Do not handle until all safety precautions have been read and understood. |
| Response | P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell. P330 Rinse mouth. P302+P352 IF ON SKIN: Wash with plenty of water/... P333+P313 If skin irritation or rash occurs: Get medical advice/attention. P321 Specific treatment (see ... on this label). P362+P364 Take off contaminated clothing and wash it before reuse. P308+P313 IF exposed or concerned: Get medical advice/ attention. |
| Storage | P405 Store locked up. |
| Disposal | P501 Dispose of contents/container to ... |
2.3 Other hazards which do not result in classification
none
5. Synthesis Route
103201-78-1Total: 8 Synthesis Route
7. Computational chemical data
- Molecular Weight: 197.28g/mol
- Molecular Formula: C11H19NO2
- Compound Is Canonicalized: True
- XLogP3-AA: 0.3
- Exact Mass: 197.141578849
- Monoisotopic Mass: 197.141578849
- 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: AAADceByMAAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAAAAAAAHgAQCAAADSjBgAQACALAAgAIAACQCAAAAAAAAAAAAIGIAAACABIAgCAEQAAEEACQAAGY2fCOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
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