2-[2-[(2-Methyl-4-Oxo-1,3-Benzodioxin-2-Yl)Sulfanyl]Propanoylamino]Acetic Acid
[CAS# 116818-99-6]

Identification

• Name: 2-[2-[(2-Methyl-4-Oxo-1,3-Benzodioxin-2-Yl)Sulfanyl]Propanoylamino]Acetic Acid
• Synonyms: 2-[[2-[(2-Methyl-4-Oxo-1,3-Benzodioxin-2-Yl)Thio]-1-Oxopropyl]Amino]Acetic Acid; 2-[2-[(4-Keto-2-Methyl-1,3-Benzodioxin-2-Yl)Thio]Propanoylamino]Acetic Acid; 2-[2-[(2-Methyl-4-Oxo-1,3-Benzodioxin-2-Yl)Sulfanyl]Propanoylamino]Ethanoic Acid
• Molecular Formula: C₁₄H₁₅NO₆S
• Molecular Weight: 325.34
• CAS Registry Number: 116818-99-6
• SMILES: C1=CC=CC2=C1C(OC(O2)(SC(C(NCC(O)=O)=O)C)C)=O
• InChI: 1S/C14H15NO6S/c1-8(12(18)15-7-11(16)17)22-14(2)20-10-6-4-3-5-9(10)13(19)21-14/h3-6,8H,7H2,1-2H3,(H,15,18)(H,16,17)
• InChIKey: DXSXAJGKYKXYMX-UHFFFAOYSA-N

Properties

• Density: 1.442g/cm³ (Cal.)
• Boiling point: 649.678°C at 760 mmHg (Cal.)
• Flash point: 346.713°C (Cal.)