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| CAS No.: | 2177-63-1 |
|---|---|
| Name: | L-Aspartic acid 4-benzyl ester |
| Article Data: | 43 |
| Molecular Structure: | |
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| Formula: | C11H13NO4 |
| Molecular Weight: | 223.229 |
| Synonyms: | Asparticacid, 4-benzyl ester, L- (6CI,7CI,8CI);4-Benzyl L-aspartate;Aspartic acid b-benzyl ester;Benzyl aspartate;L-Aspartic acid 4-O-benzyl ester;L-Asparticacid b-benzyl ester;NSC 524167;b-Benzyl L-aspartate;g-Benzyl-L-aspartate; |
| EINECS: | 218-541-8 |
| Density: | 1.283 g/cm3 |
| Melting Point: | ~225 °C (dec.) |
| Boiling Point: | 413.1 °C at 760 mmHg |
| Flash Point: | 203.6 °C |
| Solubility: | Insoluble in water. |
| Appearance: | white powder |
| Safety: | 22-24/25 |
| PSA: | 89.62000 |
| LogP: | 1.23210 |
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Specification
The IUPAC name of H-Asp(OBzl)-OH is 2-amino-4-oxo-4-phenylmethoxybutanoic acid. With the CAS registry number 2177-63-1, it is also named as Benzyl hydrogen beta-L-aspartate. The product's categories are Amino Acids Derivatives; Amino Acids; Aspartic acid [Asp, D]; Amino Acids and Derivatives; alpha-Amino Acids; Amino Acid Benzyl Esters; Amino Acids (C-Protected); Biochemistry. It is white powder which is used as biochemical reagent and pharmaceutical intermediate. People should not breathe dust and avoid contact with skin and eyes. Additionally, this chemical should be sealed in the container and stored in the cool and dry place.
The other characteristics of this product can be summarized as: (1)ACD/LogP: 1.46; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.03; (4)ACD/LogD (pH 7.4): -1.13; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 5; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 7; (12)Index of Refraction: 1.563; (13)Molar Refractivity: 56.53 cm3; (14)Molar Volume: 173.9 cm3; (15)Polarizability: 22.41×10-24 cm3; (16)Surface Tension: 56.1 dyne/cm; (17)Enthalpy of Vaporization: 70.2 kJ/mol; (18)Vapour Pressure: 1.46E-07 mmHg at 25°C; (19)Rotatable Bond Count: 6; (20)Exact Mass: 223.084458; (21)MonoIsotopic Mass: 223.084458; (22)Topological Polar Surface Area: 89.6; (23)Heavy Atom Count: 16; (24)Complexity: 248.
People can use the following data to convert to the molecule structure.
1. SMILES:O=C(O)[C@@H](N)CC(=O)OCc1ccccc1
2. InChI:InChI=1/C11H13NO4/c12-9(11(14)15)6-10(13)16-7-8-4-2-1-3-5-8/h1-5,9H,6-7,12H2,(H,14,15)/t9-/m0/s1
3. InChIKey:VGALFAWDSNRXJK-VIFPVBQEBN