BOC-D-Alanine
- Iupac Name：(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
- CAS No.: 7764-95-6
- Molecular Weight：189.211
- Modify Date.: 2022-11-29 04:05
- Introduction:
Used for peptide synthesis and as amino acid protection monomer.
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1. Names and Identifiers
- 1.1 Name
- BOC-D-Alanine
- 1.2 Synonyms
(2R)-2-(tert-Butoxycarbonylamino)propionic acid (2R)-2-[(2-Methylpropan-2-yl)oxycarbonylamino]propanoic acid (2R)-2-[(tert-Butoxycarbonyl)amino]propanoic acid (2R)-2-[[(tert-Butoxy)carbonyl]amino]propanoic acid (R)-2-((tert-Butoxycarbonyl)amino)propanoic acid (R)-2-[(tert-Butoxycarbonyl)amino]propanoic acid (R)-2-tert-Butoxycarbonylaminopropionic acid 2R-tert-Butoxycarbonylaminopropionic acid Alanine, N-carboxy-, N-tert-butyl ester, D- Boc-D-Ala-OH D-Alanine, N-[(1,1-dimethylethoxy)carbonyl]- N-(TERT-BUTOXYCARBONYL)-D-ALANINE N-(tert-Butyloxycarbonyl)-D-alanine N-[(1,1-Dimethylethoxy)carbonyl]-D-alanine N-ALPHA-T-BOC-D-ALA N-ALPHA-T-BOC-D-ALANINE N-ALPHA-T-BUTOXYCARBONYL-D-ALANINE N-ALPHA-TERT-BUTYLOXYCARBONYL-D-ALANINE N-BOC-D-ALANINE N-tert-BOC-(R)-alanine N-tert-Butoxycarbonyl-D-alanine T-BUTYLOXYCARBONYL-D-ALANINE
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- 1.3 CAS No.
- 7764-95-6
- 1.4 CID
- 637606
- 1.5 EINECS(EC#)
- 616-484-7
- 1.6 Molecular Formula
- C8H15NO4 (isomer)
- 1.7 Inchi
- InChI=1S/C8H15NO4/c1-5(6(10)11)9-7(12)13-8(2,3)4/h5H,1-4H3,(H,9,12)(H,10,11)/t5-/m1/s1
- 1.8 InChIkey
- QVHJQCGUWFKTSE-RXMQYKEDSA-N
- 1.9 Canonical Smiles
- CC(C(=O)O)NC(=O)OC(C)(C)C
- 1.10 Isomers Smiles
- C[C@H](C(=O)O)NC(=O)OC(C)(C)C
2. Properties
- 2.1 Density
- 1.126
- 2.1 Melting point
- 81-83℃
- 2.1 Boiling point
- 320.9 °C at 760 mmHg
- 2.1 Refractive index
- 26 ° (C=2, AcOH)
- 2.1 Flash Point
- 147.9 °C
- 2.1 Precise Quality
- 189.10000
- 2.1 PSA
- 75.63000
- 2.1 logP
- 1.37510
- 2.1 Appearance
- White Powder
- 2.2 Storage
-
-20℃
- 2.3 Chemical Properties
- white powder BOC-D-Alanine Preparation Products And Raw materials Raw materials
- 2.4 Color/Form
- White
- 2.5 pKa
- 4.02±0.10(Predicted)
- 2.6 Water Solubility
- Appearance:White to off-white crystalline powder
Transport Information: OTH
Hazard Symbols:Not regulated UN NO.
particular:particular
- 2.7 StorageTemp
- -20°C
3. Use and Manufacturing
- 3.1 Methods of Manufacturing
- Suspending D-alanine in a dioxane solution, acylating with tert-butoxycarbonyl azide to obtain a crude product, and then recrystallization and refining it.
4. Safety and Handling
- 4.1 Hazard Codes
- Xn
- 4.1 Risk Statements
- R20/21/22
- 4.1 Safety Statements
- S24/25
- 4.1 Hazard Class
- IRRITANT
- 4.1 RIDADR
- OTH
- 4.1 WGK Germany
- 3
- 4.1 Safety
-
Hazard Codes:?
Xn
Risk Statements: 20/21/22-36/37/38?
R20/21/22: Harmful by inhalation, in contact with skin and if swallowed.?
R36/37/38: Irritating to eyes, respiratory system and skin.
Safety Statements: 24/25-36-26?
S24/25: Avoid contact with skin and eyes.?
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.?
S36: Wear suitable protective clothing.
WGK Germany: 3
HazardClass: IRRITANT
5. 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
6. Other Information
- 6.0 Storage Conditions
- Suspending D-alanine in a dioxane solution, acylating with tert-butoxycarbonyl azide to obtain a crude product, and then recrystallization and refining it.
7. Computational chemical data
- Molecular Weight: 189.211g/mol
- Molecular Formula: C8H15NO4
- Compound Is Canonicalized: True
- XLogP3-AA: 0.9
- Exact Mass: 189.10010796
- Monoisotopic Mass: 189.10010796
- Complexity: 207
- Rotatable Bond Count: 4
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 4
- Topological Polar Surface Area: 75.6
- Heavy Atom Count: 13
- 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: 1
- CACTVS Substructure Key Fingerprint: AAADccByOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAADGzBgAQCCALABgAIAACQGAAAAAAAAAAAAIGIAAECAAAAACAIQAAAFgAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
8. Question & Answer
-
Introduction Boc-D-Alanine is a chiral amino acid with the chemical formula C8H15NO4, also known as Boc-D-Ala-OH. It is a white to off-white powder. Boc-D-Alanine plays an important role in the study ..
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7764-95-6
- Purity:99%Packing: 200kg/bag FOB
- Price: 1 Kilogram/1
- Time: 2023/07/17
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