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Name |
BOC-alpha-Methylalanine |
EINECS | 250-421-0 |
CAS No. | 30992-29-1 | Density | 1.104 g/cm3 |
PSA | 75.63000 | LogP | 1.76520 |
Solubility | N/A | Melting Point |
118-122 °C |
Formula | C9H17NO4 | Boiling Point | 327.625 °C at 760 mmHg |
Molecular Weight | 203.238 | Flash Point | 151.943 °C |
Transport Information | N/A | Appearance | white crystalline powder |
Safety | 24/25 | Risk Codes | N/A |
Molecular Structure | Hazard Symbols | N/A | |
Synonyms |
Boc-Aib-OH;Alanine,N-carboxy-2-methyl-, N-tert-butyl ester (8CI);2-(tert-Butoxycarbonylamino)isobutyric acid;2-[(tert-Butoxycarbonyl)amino]-2-methylpropionic acid;N-(tert-Butoxycarbonyl)-2,2-dimethylglycine;N-(tert-Butyloxycarbonyl)-2-aminoisobutyric acid;N-BOC-a-methylalanine;N-tert-Butoxycarbonyl-2-aminoisobutyric acid;N-tert-Butoxycarbonyl-a-aminoisobutyric acid; |
Article Data | 44 |
The BOC-alpha-Methylalanine, with the CAS registry number 30992-29-1, is also known as 2-[(tert-Butoxycarbonyl)amino]-2-methylpropionic acid. It belongs to the product category of Amino Acids. Its EINECS number is 250-421-0. This chemical's molecular formula is C9H17NO4 and molecular weight is 203.24. What's more, its systematic name is 2-Methyl-N-{[(2-methyl-2-propanyl)oxy]carbonyl}alanine. When using it, you must avoid contact with skin and eyes. This chemical should be sealed and stored at the temperature of 0 - 6 °C. Moreover, it should be protected from oxides. It is used as pharmaceutical intermediate.
Physical properties of BOC-alpha-Methylalanine are: (1)ACD/LogP: 1.45; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.37; (4)ACD/LogD (pH 7.4): -1.98; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 2.24; (8)ACD/KOC (pH 7.4): 1.00; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 75.63 Å2; (13)Index of Refraction: 1.462; (14)Molar Refractivity: 50.61 cm3; (15)Molar Volume: 184.117 cm3; (16)Polarizability: 20.064×10-24cm3; (17)Surface Tension: 37.26 dyne/cm; (18)Density: 1.104 g/cm3; (19)Flash Point: 151.943 °C; (20)Enthalpy of Vaporization: 62.653 kJ/mol; (21)Boiling Point: 327.625 °C at 760 mmHg ; (22)Vapour Pressure: 0 mmHg at 25°C.
Preparation of BOC-alpha-Methylalanine: this chemical can be prepared by Boc-Aib-OBzl. This reaction will need reagent H2. This reaction will also need catalyst Pd/C. The yield is about 95%.
Uses of BOC-alpha-Methylalanine: it can be used to produce 2-tert-butoxycarbonylamino-2-methyl-propionic acid 1-carbamoyl-ethyl ester by heating. It will need reagent Ag2O and solvent acetonitrile with the reaction time of 30 min. The yield is about 91%.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC(C)(C)C)NC(C(=O)O)(C)C
(2)Std. InChI: InChI=1S/C9H17NO4/c1-8(2,3)14-7(13)10-9(4,5)6(11)12/h1-5H3,(H,10,13)(H,11,12)
(3)Std. InChIKey: MFNXWZGIFWJHMI-UHFFFAOYSA-N