N-(TERT-BUTOXYCARBONYL)-3,3,3-TRIFLUOROALANINE
- Iupac Name：3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
- CAS No.: 188030-43-5
- Molecular Weight：243.182
- Modify Date.: 2022-11-06 17:33
1. Names and Identifiers
- 1.1 Name
- N-(TERT-BUTOXYCARBONYL)-3,3,3-TRIFLUOROALANINE
- 1.2 Synonyms
2-tert-Butoxycarbonylamino-3,3,3-trifluoro-propionic acid 3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic Acid Alanine, N-[(1,1-dimethylethoxy)carbonyl]-3,3,3-trifluoro-
- 1.3 CAS No.
- 188030-43-5
- 1.4 CID
- 53403782
- 1.5 Molecular Formula
- C8H12F3NO4 (isomer)
- 1.6 Inchi
- InChI=1S/C8H12F3NO4/c1-7(2,3)16-6(15)12-4(5(13)14)8(9,10)11/h4H,1-3H3,(H,12,15)(H,13,14)
- 1.7 InChIkey
- DRKWWMGEXDHBSK-UHFFFAOYSA-N
- 1.8 Canonical Smiles
- CC(C)(C)OC(=O)NC(C(=O)O)C(F)(F)F
- 1.9 Isomers Smiles
- CC(C)(C)OC(=O)NC(C(=O)O)C(F)(F)F
2. Properties
- 2.1 Density
- 1.319±0.06 g/cm3(Predicted)
- 2.1 Boiling point
- 303.8±42.0 °C(Predicted)
- 2.1 Refractive index
- 1.418
- 2.1 Flash Point
- 137.5±27.9 °C
- 2.1 PSA
- 79.12000
- 2.1 logP
- 3.63
- 2.1 pKa
- 2.37±0.10(Predicted)
3. 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
4. Synthesis Route
188030-43-5Total: 1 Synthesis Route
6. Computational chemical data
- Molecular Weight: 243.182g/mol
- Molecular Formula: C8H12F3NO4
- Compound Is Canonicalized: True
- XLogP3-AA: 1.7
- Exact Mass: 243.07184235
- Monoisotopic Mass: 243.07184235
- Complexity: 282
- Rotatable Bond Count: 4
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 7
- Topological Polar Surface Area: 75.6
- Heavy Atom Count: 16
- 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: 1
- CACTVS Substructure Key Fingerprint: AAADccByOYAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHwAQCAAADGzBgBQCCALABgAIAACQGAAAAAAAAAAAAIGIAAECAAAAACAIQAAABgAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
7. Recommended Suppliers
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- Products:all kinds of fine chemicals, APIs, Bio-chemicals, from grams to kilograms, and larger scale. both with compounds in stock and custom synthesis.
- Tel:86-512-63009836
8. Realated Product Infomation
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![METHYL N-[(BENZYLOXY)CARBONYL]-3,3,3-TRIFLUOROALANINATE](https://structimg.guidechem.com/5/5/197704.png)
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