Heptyl 1-thiohexopyranoside

Base Information

• Chemical Name: Heptyl 1-thiohexopyranoside
• CAS No.: 85618-20-8
• Molecular Formula: C₁₃H₂₆O₅S
• Molecular Weight: 294.412
• Hs Code.: 2932999099
• DSSTox Substance ID: DTXSID101006208
• Nikkaji Number: J325.835A
• Wikidata: Q27095234
• Metabolomics Workbench ID: 148896
• Mol file: 85618-20-8.mol

Synonyms:heptyl 1-thioglucoside;N-heptylthioglucoside

Chemical Property of Heptyl 1-thiohexopyranoside

Chemical Property:

• Appearance/Colour: White Paste
• Vapor Pressure: 3.16E-11mmHg at 25°C
• Melting Point: 96.1-98.3oC
• Boiling Point: 479.9°Cat760mmHg
• PKA: 13.02±0.70(Predicted)
• Flash Point: 244.1°C
• PSA: 115.45000
• Density: 1.23g/cm³
• LogP: 0.48990
• Storage Temp.: 2-8°C
• Solubility.: methanol: 0.1 g/mL, clear, yellow
• XLogP3: 1.6
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 8
• Exact Mass: 294.15009510
• Heavy Atom Count: 19
• Complexity: 241

Purity/Quality:

99%, ^*data from raw suppliers

Heptyl b-D-Thioglucopyranoside ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 22-24/25-36-26

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCCCSC1C(C(C(C(O1)CO)O)O)O
• Isomeric SMILES: CCCCCCCS[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
• Uses: n-Heptyl β-D-thioglucopyranoside is useful non-ionic detergent for solubilization and reconstitution of membrane proteins of Escherichia coli.

Technology Process of Heptyl 1-thiohexopyranoside

There total 8 articles about Heptyl 1-thiohexopyranoside which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 34.0%

C20H32O10S → heptyl-β-D-thioglucopyranoside (85618-20-8)

Guidance literature:

With water; triethylamine; In methanol; at 50 ℃; for 14h;

DOI:10.1134/S1070428020100231

Reference yield:

n-heptyl 2,3,4,6-tetra-O-acetyl-1-thio-β-D-glucopyranoside (61198-95-6) → heptyl-β-D-thioglucopyranoside (85618-20-8)

Guidance literature:

With sodium hydroxide; In methanol; Ambient temperature;

Reference yield:

heptanethiol (1639-09-4) + β-D-glucose pentaacetate (604-69-3) → heptyl-β-D-thioglucopyranoside (85618-20-8)

Guidance literature:

Multi-step reaction with 2 steps

1: boron trifluoride diethyl etherate

2: sodium methylate / methanol

With boron trifluoride diethyl etherate; sodium methylate; In methanol;

DOI:10.1016/j.molliq.2018.11.134

upstream raw materials:

n-heptyl 2,3,4,6-tetra-O-acetyl-1-thio-β-D-glucopyranoside

1-Bromoheptane

2,3,4,6-tetra-O-acetyl-β-D-glucopyranosyl isothiouronium bromide

2,3,4,6-tetra-O-acetyl-α-D-glucopyranosyl bromide

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