4-[[Dithiocarboxy-[(2S,3R,4R,5R)-2,3,4,5,6-Pentahydroxyhexyl]Amino]Methyl]Benzoic Acid
[CAS# 127531-18-4]

Identification

• Name: 4-[[Dithiocarboxy-[(2S,3R,4R,5R)-2,3,4,5,6-Pentahydroxyhexyl]Amino]Methyl]Benzoic Acid
• Synonyms: N-4-Carboxybenzylglucamine Dithiocarbamate; N-Cbgd; N-P-Carboxybenzyl-D-Glucamine Dithiocarbamate
• Molecular Formula: C₁₅H₂₁NO₇S₂
• Molecular Weight: 391.45
• CAS Registry Number: 127531-18-4
• SMILES: [C@@H](CN(C(=S)S)CC1=CC=C(C=C1)C(=O)O)(O)[C@@H](O)[C@H](O)[C@H](O)CO
• InChI: 1S/C15H21NO7S2/c17-7-11(19)13(21)12(20)10(18)6-16(15(24)25)5-8-1-3-9(4-2-8)14(22)23/h1-4,10-13,17-21H,5-7H2,(H,22,23)(H,24,25)/t10-,11+,12+,13+/m0/s1
• InChIKey: FVBVEHVQVWFUKG-UMSGYPCISA-N

Properties

• Density: 1.571g/cm³ (Cal.)
• Boiling point: 729.191°C at 760 mmHg (Cal.)
• Flash point: 394.8°C (Cal.)