1H-1,4-Diazepine, hexahydro-1-((5-iodo-1-naphthalenyl)sulfonyl)-

Base Information

• Chemical Name: 1H-1,4-Diazepine, hexahydro-1-((5-iodo-1-naphthalenyl)sulfonyl)-
• CAS No.: 109376-83-2
• Molecular Formula: C₁₅H₁₇IN₂O₂S
• Molecular Weight: 416.283
• Hs Code.: 2933990090
• UNII: E2C2LB77BF
• DSSTox Substance ID: DTXSID60148917
• Nikkaji Number: J675.729D
• Wikidata: Q27147942
• ChEMBL ID: CHEMBL249089
• Mol file: 109376-83-2.mol

Synonyms:1-(5-iodonaphthalene-1-sulfonyl)-1H-hexahydro-1,4-diazepine hydrochloride;5-iodonaphthalene-1-sulfonyl homopiperazine;ML 7;ML-7;ML7 compound

Chemical Property of 1H-1,4-Diazepine, hexahydro-1-((5-iodo-1-naphthalenyl)sulfonyl)-

Chemical Property:

• Vapor Pressure: 7.71E-12mmHg at 25°C
• Boiling Point: 542.7°Cat760mmHg
• PKA: 9.74±0.20(Predicted)
• Flash Point: 282°C
• PSA: 57.79000
• Density: 1.634g/cm³
• LogP: 3.77590
• Storage Temp.: −20°C
• Solubility.: Acetonitrile (Very Slightly), Methanol (Slightly, Heated), Water (Slightly, Heat
• XLogP3: 2.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 416.00555
• Heavy Atom Count: 21
• Complexity: 451

Purity/Quality:

98%min ^*data from raw suppliers

ML-7 powder ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CNCCN(C1)S(=O)(=O)C2=CC=CC3=C2C=CC=C3I
• Uses: A potent and selective inhibitor of myosin light chain kinase.

Technology Process of 1H-1,4-Diazepine, hexahydro-1-((5-iodo-1-naphthalenyl)sulfonyl)-

There total 3 articles about 1H-1,4-Diazepine, hexahydro-1-((5-iodo-1-naphthalenyl)sulfonyl)- 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: 91.0%

tert-butyl 4-((5-iodonaphthalen-1-yl)sulfonyl)-1,4-diazepane-1-carboxylate → ML-7 (109376-83-2)

Guidance literature:

With trifluoroacetic acid; In dichloromethane; at 20 ℃; for 3h;

DOI:10.1039/c9cc09595k

Reference yield:

5-iodonaphthalene-1-sulfonic acid → ML-7 (109376-83-2)

Guidance literature:

Multi-step reaction with 2 steps

1.1: N,N-dimethyl-formamide; thionyl chloride / 3 h / 80 °C

1.2: 16 h / 0 - 20 °C

2.1: trifluoroacetic acid / dichloromethane / 3 h / 20 °C

With thionyl chloride; N,N-dimethyl-formamide; trifluoroacetic acid; In dichloromethane;

DOI:10.1039/c9cc09595k

Reference yield:

1-aminonaphthalene-5-sulfonic acid (84-89-9) → ML-7 (109376-83-2)

Guidance literature:

Multi-step reaction with 3 steps

1.1: sodium nitrite / water / 0.5 h / 0 °C / Acidic conditions

1.2: 0.5 h / 90 °C

2.1: N,N-dimethyl-formamide; thionyl chloride / 3 h / 80 °C

2.2: 16 h / 0 - 20 °C

3.1: trifluoroacetic acid / dichloromethane / 3 h / 20 °C

With thionyl chloride; N,N-dimethyl-formamide; trifluoroacetic acid; sodium nitrite; In dichloromethane; water;

DOI:10.1039/c9cc09595k

upstream raw materials:

1-aminonaphthalene-5-sulfonic acid