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3,3,3-TRIFLUOROALANINE HYDROCHLORIDE

CAS：96105-72-5
MW:179.53
MF：C3H5ClF3NO2

3,3,3-TRIFLUOROALANINE HYDROCHLORIDE, with the chemical formula C3H5ClF3NO and CAS registry number 96105-72-5, is a compound known for its applications in pharmaceutical research and development. This white crystalline solid is characterized by its trifluoromethyl and amino functional groups. It is commonly used as a building block in the synthesis of various pharmaceutical compounds, particularly those targeting the central nervous system. 3,3,3-TRIFLUOROALANINE HYDROCHLORIDE exhibits enhanced lipophilicity and metabolic stability compared to its non-fluorinated analogs, making it a valuable tool in drug discovery. Additionally, it has been found to possess antimicrobial and antifungal properties, further expanding its potential applications. Overall, 3,3,3-TRIFLUOROALANINE HYDROCHLORIDE plays a crucial role in the development of novel therapeutic agents.

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

1. Names and Identifiers

1.1 Name: 3,3,3-TRIFLUOROALANINE HYDROCHLORIDE

1.2 Synonyms: 2-amino-3,3,3-trifluoropropanoic acid hydrochloride; 2-Amino-3,3,3-trifluoropropionic acid hydrochloride; 2-AMINO-3,3,3-TRIFLUORO-PROPIONIC ACID HYDROCHLORIDE; 2-AMINO-4,4,4-TRIFLUOROBUTYRIC ACID HYDROCHLORIDE; 3,3,3-Trifluoroalanin hydrochloride; 3,3,3-Trifluoroalanine HCl; 3,3,3-TRIFLUOROALANINE HYDROCHLORIDE; 3,3,3-TRIFLUOROALANINHYDROCHLORIDE; 3,3,3-Trifluoro-DL-alanine hydrochloride; BESTIPHARMA 549-246; C3H4F3NO2 hydrochloride; trifluoroalanine hydrochloride;

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1.3 CAS No.: 96105-72-5

1.4 CID: 14205537

1.5 Molecular Formula: C3H5ClF3NO2

1.6 Inchi: InChI=1S/C3H4F3NO2.ClH/c4-3(5,6)1(7)2(8)9;/h1H,7H2,(H,8,9);1H

1.7 InChkey: MRYBJJRPTNOPQK-UHFFFAOYSA-N

1.8 Canonical Smiles: C(C(=O)O)(C(F)(F)F)N.Cl

1.9 Isomers Smiles: C(C(=O)O)(C(F)(F)F)N.Cl

2. Properties

2.1 Solubility: 254.9°Cat760mmHg

2.2 Water Solubility: 254.9°Cat760mmHg

3. Use and Manufacturing

3.1 Description

3,3,3-TRIFLUOROALANINE HYDROCHLORIDE, with the chemical formula C3H5ClF3NO2, has the CAS number 96105-72-5. It appears as a white solid with no odor. The basic structure of 3,3,3-TRIFLUOROALANINE HYDROCHLORIDE consists of a trifluoromethyl group, an amino group, and a carboxylic acid group attached to an alanine molecule. This compound is soluble in water. Safety information regarding 3,3,3-TRIFLUOROALANINE HYDROCHLORIDE is not available.

Applicable Fields

Pharmaceuticals: 3,3,3-TRIFLUOROALANINE HYDROCHLORIDE is used in the synthesis of various pharmaceutical compounds. Its purpose in this field involves its ability to introduce a trifluoromethyl group into organic molecules, which can enhance the biological activity and pharmacokinetic properties of drugs. The mechanism of action in pharmaceuticals involves the incorporation of the trifluoromethyl group into the target molecule, leading to desired therapeutic effects.

Chemical Research: This compound is also utilized in chemical research. Its purpose in this field involves its role as a versatile building block for the synthesis of complex organic compounds. The mechanism of action in chemical research involves the incorporation of 3,3,3-TRIFLUOROALANINE HYDROCHLORIDE into the target molecule, allowing for the formation of new chemical bonds and the generation of novel compounds.

Storage

Conditions: Store in a cool and dry place.

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4. Safety and Handling

4.1 Safety: Hazard Codes: C
Risk Statements: 36/37/38
R36/37/38:Irritating to eyes, respiratory system and skin.
Safety Statements: 26-36/37/39
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S36/37/39:Wear suitable protective clothing, gloves and eye/face protection.

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4.2 Specification: 2-Amino-3,3,3-trifluoropropionic acid hydrochloride (CAS No.96105-72-5), its synonyms are 3,3,3-Trifluoroalanine hydrochloride (1:1) ; Alanine, 3,3,3-trifluoro-, hydrochloride (1:1) ; 3,3,3-Trifluoroalanine hydrochloride .

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Eye irritation, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Warning
Hazard statement(s)	H319 Causes serious eye irritation
Precautionary statement(s)
Prevention	P264 Wash ... thoroughly after handling. P280 Wear protective gloves/protective clothing/eye protection/face protection.
Response	P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing. P337+P313 If eye irritation persists: Get medical advice/attention.
Storage	none
Disposal	none

2.3 Other hazards which do not result in classification

none

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6. NMR Spectrum

13C NMR : Predict

1H NMR : Predict

7. Synthesis Route

96105-72-5Total: 6 Synthesis Route

1465-57-2

96105-72-5 30 Suppliers

1465-42-5

96105-72-5 30 Suppliers

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8. Precursor and Product

precursor:

134356-83-5

134297-38-4

96105-71-4

1465-57-2

1465-42-5

134356-84-6

9. Computed Properties

Molecular Weight：179.53g/mol
Molecular Formula：C₃H₅ClF₃NO₂
Compound Is Canonicalized：True
XLogP3-AA：178.9960906
Monoisotopic Mass：178.9960906
Complexity：121
Rotatable Bond Count：1
Hydrogen Bond Donor Count：3
Hydrogen Bond Acceptor Count：6
Topological Polar Surface Area：63.3
Heavy Atom Count：：10
Defined Atom Stereocenter Count：0
Undefined Atom Stereocenter Count：1
Defined Bond Stereocenter Count：0
Undefined Bond Stereocenter Count：0
Isotope Atom Count：0
Covalently-Bonded Unit Count：2
CACTVS Substructure Key Fingerprint：AAADcYBCMYAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHwAQCAAACCjBgBQACABAAgAIAACQCAAAAAAAAAAAAIGAAAACAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==