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CAS No.: | 88224-00-4 |
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Name: | H-PHE-OBZL P-TOSYLATE |
Molecular Structure: | |
Formula: | C12H15NO2.C7H8O3S |
Molecular Weight: | 377.461 |
Synonyms: | L-Phenylalanine allyl ester tosylate;(2S)-1-oxo-3-phenyl-1-(prop-2-en-1-yloxy)propan-2-aminium 4-methylbenzenesulfonate;L-Phenylalanine allyl ester p-toluenesulfonate salt; |
Melting Point: | 155-158 °C |
Boiling Point: | 308.8 °C at 760 mmHg |
Flash Point: | 162.6 °C |
Safety: | 22-24/25 |
PSA: | 115.07000 |
LogP: | 4.30840 |
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The H-Phe-OAll·TOS, with the CAS registry number 88224-00-4, has the systematic name of (2S)-1-oxo-3-phenyl-1-(prop-2-en-1-yloxy)propan-2-aminium 4-methylbenzenesulfonate. It belongs to the following product categories: Amino Acids; Amino Acid Derivatives; Peptide Synthesis; Phenylalanine. And the molecular formula of the chemical is C12H15NO2.C7H8O3S. What's more, while dealing with this chemical, you should be cautious not to breathe dust and avoid contacting with skin and eyes.
The characteristics of H-Phe-OAll·TOS are as followings: (1)ACD/LogP: 2.15; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1; (4)ACD/LogD (pH 7.4): 2; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 17; (7)ACD/KOC (pH 5.5): 10; (8)ACD/KOC (pH 7.4): 241; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 7 ; (12)Polar Surface Area: 26.3 Å2; (13)Flash Point: 162.6 °C; (14)Enthalpy of Vaporization: 54.95 kJ/mol; (15)Boiling Point: 308.8 °C at 760 mmHg; (16)Vapour Pressure: 0.000667 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: [O-]S(=O)(=O)c1ccc(cc1)C.O=C(OC\C=C)[C@H](Cc1ccccc1)[NH3+]
(2)InChI: InChI=1/C12H15NO2.C7H8O3S/c1-2-8-15-12(14)11(13)9-10-6-4-3-5-7-10;1-6-2-4-7(5-3-6)11(8,9)10/h2-7,11H,1,8-9,13H2;2-5H,1H3,(H,8,9,10)/t11-;/m0./s1
(3)InChIKey: PKXPRZFLCJFMHN-MERQFXBCBX