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3-Phenyl-L-alanine benzyl ester 4-toluenesulphonate
- Iupac Name：benzyl (2S)-2-amino-3-phenylpropanoate;4-methylbenzenesulfonic acid
- CAS No.: 1738-78-9
- Molecular Weight：255.31168
- Modify Date.: 2022-11-03 15:12
- Introduction:
3-Phenyl-L-alanine benzyl ester 4-toluenesulphonate, with the chemical formula C28H27NO4S and CAS registry number 1738-78-9, is a compound known for its applications in various chemical processes. This compound is characterized by its phenyl, benzyl, and toluenesulphonate functional groups. It is commonly used as a reagent in organic synthesis, offering a versatile platform for the introduction of phenyl and benzyl moieties into different molecules. The compound has a molecular weight of 477.58 g/mol and a melting point of 172-174°C. It is important to note that this compound should be handled with caution, as it may have potential hazards associated with its use. Further research and consultation with relevant safety guidelines are recommended before working with this compound.
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1. Names and Identifiers
- 1.1 Name
- 3-Phenyl-L-alanine benzyl ester 4-toluenesulphonate
- 1.2 Synonyms
(2S)-1-(Benzyloxy)-1-oxo-3-phenyl-2-propanaminium 4-methylbenzenesulfonate [1-benzyl-2-(benzyloxy)-2-oxoethyl]ammonium 4-methyl-1-benzenesulfonate 1,2-diamino-1-phenylethane 1,2-Ethanediamine,1-phenyl 1-phenyl-1,2-diaminoethane 1-phenyl-1,2-ethanediamine 1-Phenyl-ethane-1,2-diamine 1-phenylethylene-1,2-diamine 1-Phenylethylenediamine 3-Phenyl-L-alaninebenzylester4-toluenesulphonate Benzyl phenylalaninate 4-methylbenzenesulfonate (1:1) D,L-phenylethylenediamine D,L-Phe-OBn p-tosylate DL-Phenylalanin-benzylester,Toluol-4-sulfonat DL-phenylalanine benzyl ester,toluene-4-sulfonate EINECS 217-096-7 H-L-PHE-OBZL PTSA H-L-Phe-OBzl*Tos H-PHE-OBZL P-TOSYLATE H-PHE-OBZL TOS H-PHE-OBZL TOS-OH H-PHE-OBZL.PTSA H-Phe-Obzl.TosOH H-Phe-ObzlTos l-phenylalanine benz L-phenylalanine benzyl ester 4-toluenesulfonate L-PHENYLALANINE BENZYL ESTER 4-TOLUENESULFONATE SALT L-Phenylalanine benzyl ester p-toluenesulfonate L-phenylalanine benzyl ester p-toluenesulfonate salt L-phenylalanine benzyl ester tosylate L-phenylalanine, phenylmethyl ester, 4-methylbenzenesulfonate (1:1) MFCD00066130 PHENYLALANINE BENZYL ESTER P-TOLUENESULFONATE Phenylalanine, phenylmethyl ester, 4-methylbenzenesulfonate (1:1) PHENYLALANINE-OBZL P-TOSYLATE phenylethylenediamine PHE-OBZL TOS rac-Phenylalanine benzyl ester p-toluenesulfonate TosOH*Phe-OBzl
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- 1.3 CAS No.
- 1738-78-9
- 1.4 CID
- 12636207
- 1.5 EINECS(EC#)
- 217-096-7
- 1.6 Molecular Formula
- C23H25NO5S (isomer)
- 1.7 Inchi
- InChI=1S/C16H17NO2.C7H8O3S/c17-15(11-13-7-3-1-4-8-13)16(18)19-12-14-9-5-2-6-10-14;1-6-2-4-7(5-3-6)11(8,9)10/h1-10,15H,11-12,17H2;2-5H,1H3,(H,8,9,10)/t15-;/m0./s1
- 1.8 InChIkey
- ZLZGBBIPWXUQST-RSAXXLAASA-N
- 1.9 Canonical Smiles
- CC1=CC=C(C=C1)S(=O)(=O)O.C1=CC=C(C=C1)CC(C(=O)OCC2=CC=CC=C2)N
- 1.10 Isomers Smiles
- CC1=CC=C(C=C1)S(=O)(=O)O.C1=CC=C(C=C1)C[C@@H](C(=O)OCC2=CC=CC=C2)N
2. Properties
- 2.1 Density
- 1.142
- 2.1 Melting point
- 143-150°C
- 2.1 Boiling point
- 382.8°Cat760mmHg
- 2.1 Flash Point
- 220.3°C
- 2.1 Precise Quality
- 427.14500
- 2.1 PSA
- 115.07000
- 2.1 logP
- 5.32260
- 2.1 Appearance
- crystalline
- 2.2 Storage
- ?20°C
- 2.3 Chemical Properties
- Crystalline 3-Phenyl-L-alanine benzyl ester 4-toluenesulphonateSupplier
- 2.4 StorageTemp
- ?20°C
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. Synthesis Route
1738-78-9Total: 6 Synthesis Route
7. Other Information
- 7.0 Chemical Properties
- Crystalline
8. Computational chemical data
- Molecular Weight: 255.31168g/mol
- Molecular Formula: C23H25NO5S
- Compound Is Canonicalized: True
- XLogP3-AA: null
- Exact Mass: 427.14534407
- Monoisotopic Mass: 427.14534407
- Complexity: 474
- Rotatable Bond Count: 7
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 6
- Topological Polar Surface Area: 115
- Heavy Atom Count: 30
- Defined Atom Stereocenter Count: 1
- Undefined Atom Stereocenter Count: 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Isotope Atom Count: 0
- Covalently-Bonded Unit Count: 2
- CACTVS Substructure Key Fingerprint: AAADceB6OABAAAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAAABUAAAHgQQCAAADCjh2AYyCYBABIKIAiDSCHBCAEAgAAAIiJmACIgKJjKAsRmDMAAk0AEIqAeYyKCOEAAAAAAAAAAgAAAAAAAAAAAAAAAAAA==
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