Hexanoic acid, 6-[[(4-methylphenyl)sulfonyl]amino]-

Base Information

• Chemical Name: Hexanoic acid, 6-[[(4-methylphenyl)sulfonyl]amino]-
• CAS No.: 78521-39-8
• Molecular Formula: C13H19NO4S
• Molecular Weight: 285.364
• Hs Code.: 2935009090
• European Community (EC) Number: 278-934-5
• NSC Number: 38047
• UNII: MSG7DH58W4
• DSSTox Substance ID: DTXSID2074374
• Nikkaji Number: J319.779D
• Wikidata: Q23636740
• Mol file: 78521-39-8.mol

Synonyms:78521-39-8;6-(4-Methylphenylsulfonamido)hexanoic acid;Hexanoic acid, 6-[[(4-methylphenyl)sulfonyl]amino]-;6-[(4-methylphenyl)sulfonylamino]hexanoic acid;6-{[(4-methylphenyl)sulfonyl]amino}hexanoic acid;6-[[(4-Methylphenyl)sulphonyl]amino]hexanoic acid;MSG7DH58W4;6-([(4-Methylphenyl)sulfonyl]amino)hexanoic acid;EINECS 278-934-5;MFCD00177935;NSC-38047;Hexanoic acid, 6-(((4-methylphenyl)sulfonyl)amino)-;EC 278-934-5;6-(4-METHYLBENZENESULFONAMIDO)HEXANOIC ACID;6-(((4-Methylphenyl)sulphonyl)amino)hexanoic acid;6-[[(4-Methylphenyl)sulfonyl]amino]hexanoic acid;6-(((4-METHYLPHENYL)SULFONYL)AMINO)HEXANOIC ACID;NSC38047;6-(4-Methylphenylsulfonamido)hexanoicacid;Maybridge1_002357;CBChromo1_000075;UNII-MSG7DH58W4;CBDivE_001888;DivK1c_001109;SCHEMBL600045;DTXSID2074374;HMS548D03;NSC 38047;AKOS000149377;CCG-242619;CDS1_000069;LS-08110;FT-0686750;EN300-302644;HEXANOIC ACID, 6-P-TOLUENESULFONAMIDO-;A839438;CS-009/03921027;J-200183;6-((4-METHYLBENZENESULFONYL)AMINO)CAPROIC ACID;Z45511727;F0206-0049

Chemical Property of Hexanoic acid, 6-[[(4-methylphenyl)sulfonyl]amino]-

Chemical Property:

• Vapor Pressure: 7.73E-10mmHg at 25°C
• Refractive Index: 1.54
• Boiling Point: 475.2 °C at 760 mmHg
• PKA: 4.44[at 20 ℃]
• Flash Point: 241.2 °C
• PSA: 91.85000
• Density: 1.222 g/cm³
• LogP: 3.39000
• Storage Temp.: 2-8°C
• Water Solubility.: 317mg/L at 25℃
• XLogP3: 1.8
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 8
• Exact Mass: 285.10347926
• Heavy Atom Count: 19
• Complexity: 367

Purity/Quality:

99.9% ^*data from raw suppliers

6-{[(4-Methylphenyl)sulfonyl]amino}hexanoic acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC=C(C=C1)S(=O)(=O)NCCCCCC(=O)O

Technology Process of Hexanoic acid, 6-[[(4-methylphenyl)sulfonyl]amino]-

There total 4 articles about Hexanoic acid, 6-[[(4-methylphenyl)sulfonyl]amino]- 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: 95.0%

p-toluenesulfonyl chloride (98-59-9) + 6-aminohexanoic acid (60-32-2,93208-38-9) → Tosyl-ε-aminocapronsaeure (78521-39-8)

Guidance literature:

With sodium hydroxide; In tetrahydrofuran; for 2h;

Reference yield:

1-(4-Methylbenzene)sulfonyl-2H-hexahydroazepin-2-one (23438-55-3) → Tosyl-ε-aminocapronsaeure (78521-39-8)

Guidance literature:

With lithium hydroxide; In tetrahydrofuran; water; at 20 ℃; for 0.5h; Inert atmosphere;

DOI:10.1055/s-0037-1610435

Reference yield:

caprolactam (105-60-2,9012-16-2) → Tosyl-ε-aminocapronsaeure (78521-39-8)

Guidance literature:

Multi-step reaction with 2 steps

1.1: n-butyllithium / tetrahydrofuran; hexane / 0.5 h / -78 °C / Inert atmosphere

1.2: 2 h / -78 - 20 °C / Inert atmosphere

2.1: lithium hydroxide / tetrahydrofuran; water / 0.5 h / 20 °C / Inert atmosphere

With n-butyllithium; lithium hydroxide; In tetrahydrofuran; hexane; water;

DOI:10.1055/s-0037-1610435

upstream raw materials:

p-toluenesulfonyl chloride

6-aminohexanoic acid

caprolactam

toluene-4-sulfonamide

Downstream raw materials:

6-<<(4-Methylphenyl)sulfonyl>amino>hexansaeure-methylester

N--ε-aminocapronsaeure

6-({2'-[6-(Toluene-4-sulfonylamino)-hexanoylamino]-biphenyl-4-carbonyl}-amino)-hexanoic acid

2'-[6-(Toluene-4-sulfonylamino)-hexanoylamino]-biphenyl-4-carboxylic acid

Refernces

• 1、 Pavlidis, V. H.,Chan, E. D.,Pennington, L.,McParland, M.,Whitehead, M.. "SYNTHESIS OF ALIPHATIC AMINES RELATED TO MONODANSYLCADAVERINE VIA THE OXIDATIVE REARRANGEMENT OF ALIPHATIC AMIDES WITH PHENYL IODOSYL BIS(TRIFLUOROACETATE)". . p. 1615 - 1624. Retrieved 2007/10/02.