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| CAS No.: | 840-97-1 |
|---|---|
| Name: | N-ACETYL-L-TYROSINE ETHYL ESTER |
| Article Data: | 21 |
| Molecular Structure: | |
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| Formula: | C13H17NO4 |
| Molecular Weight: | 251.282 |
| Synonyms: | Tyrosine,N-acetyl-, ethyl ester, L- (6CI);(S)-N-Acetyltyrosine ethyl ester;ATEE;Acetyl-L-tyrosine ethyl ester;Acetyltyrosine ethyl ester;Ethyl(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoate;Ethyl N-acetyl-L-tyrosinate;Ethyl acetyltyrosinate;N-Acetyl-L-tyrosine ethyl ester;N-Acetyltyrosine ethylester;NSC 64725;NSC 87506; |
| EINECS: | 212-663-5 |
| Density: | 1.179 g/cm3 |
| Melting Point: | 78-81 °C |
| Boiling Point: | 464.4 °C at 760 mmHg |
| Flash Point: | 234.7 °C |
| Solubility: | 3.48g/L(28 oC) |
| Safety: | 24/25 |
| PSA: | 75.63000 |
| LogP: | 1.39340 |
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Specification
The L-Tyrosine, N-acetyl-,ethyl ester, with the CAS registry number 840-97-1 and EINECS registry number 212-663-5, has the systematic name of ethyl N-acetyltyrosinate. It belongs to the following product categories: Amino Acids; Amino Acid Ethyl Esters; Amino Acids (C-Protected); Ac-Amino Acids; Amino Acids (N-Protected); Biochemistry. And the molecular formula of the chemical is C13H17NO4. What's more, while dealing with this chemical, you should avoid contacting with skin and eyes, and it should be stored at 2-8°C.
The characteristics of L-Tyrosine, N-acetyl-,ethyl ester are as followings: (1)ACD/LogP: 0.87; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.87; (4)ACD/LogD (pH 7.4): 0.87; (5)ACD/BCF (pH 5.5): 2.71; (6)ACD/BCF (pH 7.4): 2.7; (7)ACD/KOC (pH 5.5): 71.05; (8)ACD/KOC (pH 7.4): 70.73; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 55.84 Å2; (13)Index of Refraction: 1.533; (14)Molar Refractivity: 66.2 cm3; (15)Molar Volume: 213 cm3; (16)Polarizability: 26.24×10-24cm3; (17)Surface Tension: 45.4 dyne/cm; (18)Density: 1.179 g/cm3; (19)Flash Point: 234.7 °C; (20)Enthalpy of Vaporization: 75.36 kJ/mol; (21)Boiling Point: 464.4 °C at 760 mmHg; (22)Vapour Pressure: 3.03E-09 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(OCC)C(NC(=O)C)Cc1ccc(O)cc1
(2)InChI: InChI=1/C13H17NO4/c1-3-18-13(17)12(14-9(2)15)8-10-4-6-11(16)7-5-10/h4-7,12,16H,3,8H2,1-2H3,(H,14,15)
(3)InChIKey: SKAWDTAMLOJQNK-UHFFFAOYAQ