N-Acetyl-S-(4-bromo-6-hydroxy-2,4-cyclohexadien-1-yl)-L-Cysteine
[CAS# 21125-60-0]

Identification

• Name: N-Acetyl-S-(4-bromo-6-hydroxy-2,4-cyclohexadien-1-yl)-L-Cysteine
• Synonyms: (2R)-2-Acetamido-3-[(4-Bromo-6-Hydroxy-1-Cyclohexa-2,4-Dienyl)Thio]Propanoic Acid; (2R)-2-Acetamido-3-[(4-Bromo-6-Hydroxy-1-Cyclohexa-2,4-Dienyl)Thio]Propionic Acid; 4,3-Premercapturic Acid
• Molecular Formula: C₁₁H₁₄BrNO₄S
• Molecular Weight: 336.20
• CAS Registry Number: 21125-60-0
• SMILES: [C@H](NC(=O)C)(CSC1C(O)C=C(Br)C=C1)C(=O)O
• InChI: 1S/C11H14BrNO4S/c1-6(14)13-8(11(16)17)5-18-10-3-2-7(12)4-9(10)15/h2-4,8-10,15H,5H2,1H3,(H,13,14)(H,16,17)/t8-,9?,10?/m0/s1
• InChIKey: PWQBFQOMFVQBTE-IDKOKCKLSA-N

Properties

• Density: 1.646g/cm³ (Cal.)
• Boiling point: 627.123°C at 760 mmHg (Cal.)
• Flash point: 333.072°C (Cal.)