3,3,3-TRIFLUOROALANINE HYDROCHLORIDE structure

3D Mol Similar

3,3,3-TRIFLUOROALANINE HYDROCHLORIDE

: Iupac Name：2-amino-3,3,3-trifluoropropanoic acid;hydrochloride; CAS No.: 96105-72-5; Molecular Weight：179.53; Modify Date.: 2022-11-22 17:56; Introduction:
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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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; View all

1.3 CAS No.: 96105-72-5

1.4 CID: 14205537

1.5 Molecular Formula: C3H5ClF3NO2 (isomer)

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

1.7 InChIkey: 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 Melting point: 225-235?°C

2.1 Boiling point: 254.9°Cat760mmHg

2.1 Flash Point: 108°C

2.1 Precise Quality: 178.99600

2.1 PSA: 63.32000

2.1 logP: 1.46290

2.1 Solubility: 254.9°Cat760mmHg

2.2 Water Solubility: 254.9°Cat760mmHg

3. Safety and Handling

3.1 Hazard Codes: C

3.1 Risk Statements: R36/37/38

3.1 Safety Statements: 26-36/37/39

3.1 Hazard Class: IRRITANT

3.1 Hazard Declaration: H319

3.1 RIDADR: NONH for all modes of transport

3.1 Caution Statement: P305 + P351 + P338

3.1 WGK Germany: 3

3.1 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.

3.2 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 .

4. 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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5. NMR Spectrum

13C NMR : Predict

1H NMR : Predict

6. Synthesis Route

96105-72-5Total: 6 Synthesis Route

1465-57-2

96105-72-5 30 Suppliers

Literatures:
Zeitschrift fuer Naturforschung, B: Chemical Sciences, , vol. 46, # 3 p. 361 - 384
Yield: null

1465-42-5

96105-72-5 30 Suppliers

Literatures:
Zeitschrift fuer Naturforschung, B: Chemical Sciences, , vol. 46, # 3 p. 361 - 384
Yield: null

96105-71-4

96105-72-5 30 Suppliers

Literatures:
Zeitschrift fuer Naturforschung, B: Chemical Sciences, , vol. 46, # 3 p. 361 - 384
Yield: null

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7. Precursor and Product

precursor:

134356-83-5

134297-38-4

96105-71-4

1465-57-2

1465-42-5

134356-84-6

8. Computational chemical data

Molecular Weight: 179.53g/mol
Molecular Formula: C₃H₅ClF₃NO₂
Compound Is Canonicalized: True
XLogP3-AA: null
Exact Mass: 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==

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3,3,3-TRIFLUOROALANINE HYDROCHLORIDE