Benzyl L-Histidinate 4-Methylbenzenesulfonate (1:2)
[CAS# 24593-59-7]

Identification

• Name: Benzyl L-Histidinate 4-Methylbenzenesulfonate (1:2)
• Synonyms: (S)-Benzyl 2-amino-3-(1H-imidazol-4-yl)propanoate bis(4-methylbenzenesulfonate); O-benzyl-L-histidine bis(toluene-p-sulphonate)
• Molecular Formula: C₂₇H₃₁N₃O₈S₂
• Molecular Weight: 589.68
• CAS Registry Number: 24593-59-7
• EINECS: 246-334-2
• SMILES: N[C@@H](Cc1cncn1)C(=O)OCc2ccccc2.OS(=O)(=O)c1ccc(C)cc1.OS(=O)(=O)c1ccc(C)cc1
• InChI: 1S/C13H15N3O2.2C7H8O3S/c14-12(6-11-7-15-9-16-11)13(17)18-8-10-4-2-1-3-5-10;2*1-6-2-4-7(5-3-6)11(8,9)10/h1-5,7,9,12H,6,8,14H2,(H,15,16);2*2-5H,1H3,(H,8,9,10)/t12-;;/m0../s1
• InChIKey: FQHRMEOHSXSJBX-LTCKWSDVSA-N

Properties

• Boiling point: 856.1°C at 760 mmHg (Cal.)
• Flash point: 471.6°C (Cal.)
• Refractive index: (Cal.)