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| CAS No.: | 13030-09-6 |
|---|---|
| Name: | L-Glutamic acid alpha-benzyl ester |
| Article Data: | 4 |
| Molecular Structure: | |
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| Formula: | C12H15NO4 |
| Molecular Weight: | 237.255 |
| Synonyms: | H-Glu-OBzl;Glutamicacid, 1-benzyl ester (6CI);Glutamic acid, 1-benzyl ester, L- (7CI,8CI);Glutamic acid a-benzylester;L-Glutamic acid a-benzyl ester;a-Benzyl L-glutamate; |
| Density: | 1.245 g/cm3 |
| Melting Point: | 157 °C |
| Boiling Point: | 416 °C at 760 mmHg |
| Flash Point: | 205.4 °C |
| Hazard Symbols: |
 Xn, T
|
| Risk Codes: | R36/37/38; R42; R42/43; R23/24/25 |
| PSA: | 89.62000 |
| LogP: | 1.62220 |
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Specification
The L-Glutamic acid,1-(phenylmethyl) ester, with the CAS registry number 13030-09-6, is also known as H-Glu-OBzl. It belongs to the product categories of Amino Acid Derivatives; Amino Acids; Glutamic Acid [Glu, E]; Amino Acids and Derivatives; Amino Acid Benzyl Esters; Amino Acids (C-Protected); Biochemistry; Amino Acid Derivatives. This chemical's molecular formula is C12H15NO4 and molecular weight is 237.25. What's more, its systematic name is called (4S)-4-Ammonio-5-(benzyloxy)-5-oxopentanoate.
Physical properties about L-Glutamic acid,1-(phenylmethyl) ester are: (1) ACD/LogP: 1.33; (2) # of Rule of 5 Violations: 0; (3) ACD/LogD (pH 5.5): -1.11; (4) ACD/LogD (pH 7.4): -1.18; (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: 8; (12) Polar Surface Area: 63.6 Å2; (13) Index of Refraction: 1.555; (14) Molar Refractivity: 61.16 cm3; (15) Molar Volume: 190.4 cm3; (16) Surface Tension: 53.8 dyne/cm; (17) Density: 1.245 g/cm3; (18) Flash Point: 205.4 °C; (19) Enthalpy of Vaporization: 70.56 kJ/mol; (20) Boiling Point: 416 °C at 760 mmHg; (21) Vapour Pressure: 1.15E-07 mmHg at 25°C; (22) Melting Point: 157°C.
You can still convert the following datas into molecular structure:
(1) SMILES: [O-]C(=O)CC[C@@H](C(=O)OCc1ccccc1)[NH3+]
(2) InChI: InChI=1/C12H15NO4/c13-10(6-7-11(14)15)12(16)17-8-9-4-2-1-3-5-9/h1-5,10H,6-8,13H2,(H,14,15)/t10-/m0/s1
(3) InChIKey: HFZKKJHBHCZXTQ-JTQLQIEIBD