L-Aspartic acid 4-benzyl ester supplier

Name
L-Aspartic acid 4-benzyl ester
EINECS 218-541-8
CAS No. 2177-63-1
Article Data43
CAS DataBase
Density 1.283 g/cm³
Solubility Insoluble in water.
Melting Point ~225 °C (dec.)
Formula C₁₁H₁₃NO₄
Boiling Point 413.1 °C at 760 mmHg
Molecular Weight 223.229
Flash Point 203.6 °C
Transport Information
Appearance white powder
Safety 22-24/25
Risk Codes
Molecular Structure
Hazard Symbols
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;
PSA 89.62000
LogP 1.23210

L-Aspartic acid 4-benzyl ester 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

Product Name

L-Aspartic acid 4-benzyl ester

L-Aspartic acid 4-benzyl ester Specification

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