1-(5-Isoquinolinesulfonyl)-2-methylpiperazine

Base Information

• Chemical Name: 1-(5-Isoquinolinesulfonyl)-2-methylpiperazine
• CAS No.: 84477-87-2
• Molecular Formula: C₁₄H₁₇N₃O₂S
• Molecular Weight: 291.374
• Hs Code.: 2935009090
• UNII: 487H9Q0F9N
• DSSTox Substance ID: DTXSID401004756
• Nikkaji Number: J227.602J
• Wikidata: Q100345932
• Metabolomics Workbench ID: 56508
• ChEMBL ID: CHEMBL323556
• Mol file: 84477-87-2.mol

Synonyms:1-(5-Isoquinolinesulfonyl)-2-Methylpiperazine;1-(5-Isoquinolinylsulfonyl)-2-Methylpiperazine;H 7;H-7

Chemical Property of 1-(5-Isoquinolinesulfonyl)-2-methylpiperazine

Chemical Property:

• Vapor Pressure: 8.54E-12mmHg at 25°C
• Boiling Point: 495.3 ºC at 760 mmHg
• PKA: 7.69±0.40(Predicted)
• Flash Point: 253.3 ºC
• PSA: 70.68000
• Density: 1.277 g/cm³
• LogP: 2.56470
• Storage Temp.: 2-8°C
• Solubility.: ethanol: 20 mg/mL
• XLogP3: 1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 291.10414797
• Heavy Atom Count: 20
• Complexity: 434

Purity/Quality:

97% ^*data from raw suppliers

H-7 ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1CNCCN1S(=O)(=O)C2=CC=CC3=C2C=CN=C3

Technology Process of 1-(5-Isoquinolinesulfonyl)-2-methylpiperazine

There total 4 articles about 1-(5-Isoquinolinesulfonyl)-2-methylpiperazine 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: 93.0%

hydrobromic acid-acetic acid + diethyl ether (60-29-7,927820-24-4) + 1-benzyloxycarbonyl-4-(5-isoquinolinesulfonyl)-3-methylpiperazine (84477-86-1) → H-7 (84477-87-2)

Guidance literature:

In water;

Reference yield:

1-benzyloxycarbonyl-4-(5-isoquinolinesulfonyl)-3-methylpiperazine (84477-86-1) → H-7 (84477-87-2)

Guidance literature:

With hydrogen bromide; In acetic acid;

DOI:10.1248/cpb.40.770

Reference yield:

(RS)-2-methylpiperazine (109-07-9) → H-7 (84477-87-2)

Guidance literature:

Multi-step reaction with 3 steps

1: Et₃N / CHCl₃ / 4 h / Ambient temperature

2: 1.) H₂O, NaHCO₃, 2.) Et₃N / 2.) CH₂Cl₂, RT, overnight

3: 25percent HBr / acetic acid

With water; hydrogen bromide; sodium hydrogencarbonate; triethylamine; In chloroform; acetic acid;

DOI:10.1248/cpb.40.770

upstream raw materials:

1-benzyloxycarbonyl-4-(5-isoquinolinesulfonyl)-3-methylpiperazine

(RS)-2-methylpiperazine

benzyl 3-methylpiperazine-1-carboxylate

diethyl ether