Encyclopedia / Pharmaceutical Intermediates / Cardiovascular Agents / Organic Intermediate

trans-4-Cyclohexyl-L-proline

CAS：103201-78-1
MW:197.28
MF：C11H19NO2

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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Names and ldentifier
Properties
Use and Manufacturing
Msds
NMR Spectrum
Computational chemical data
Realated Product Infomation

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: 600-406-3

1.6 Molecular Formula: C11H19NO2

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 InChkey: 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 pKa: 2.35±0.40(Predicted)

2.2 StorageTemp: Keep in dark place,Inert atmosphere,2-8°C

3. Use and Manufacturing

3.1 Description

trans-4-Cyclohexyl-L-proline, with the chemical formula C12H19NO2, has the CAS number 103201-78-1. It appears as a white to off-white crystalline powder with no distinct odor. The basic structure of trans-4-Cyclohexyl-L-proline consists of a cyclohexyl group attached to an L-proline molecule. This compound is sparingly soluble in water. Safety information regarding trans-4-Cyclohexyl-L-proline is not available at the moment.

Applicable Fields

There is no information available regarding the applicable fields and purpose of trans-4-Cyclohexyl-L-proline.

Storage

ConditionsStore in a cool and dry place.

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4. 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

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5. NMR Spectrum

13C NMR : Predict

1H NMR : Predict

Predict 1H proton NMR

6. Synthesis Route

103201-78-1Total: 8 Synthesis Route

1521-51-3 36 Suppliers

103201-78-1 76 Suppliers

38854-94-3 5 Suppliers

103201-78-1 76 Suppliers

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7. Precursor and Product

precursor:

103201-84-9

1521-51-3

17342-08-4

438492-63-8

103201-82-7

438492-61-6

38854-94-3

438492-62-7

product:

95399-71-6

8. Computed Properties

Molecular Weight：197.28g/mol
Molecular Formula：C₁₁H₁₉NO₂
Compound Is Canonicalized：True
Exact Mass：0.3
XLogP3-AA：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==