Hexetidine

Base Information

• Chemical Name: Hexetidine
• CAS No.: 141-94-6
• Molecular Formula: C21H45N3
• Molecular Weight: 339.608
• Hs Code.: 2933599090
• European Community (EC) Number: 205-513-5
• NSC Number: 757394,17764
• UNII: 852A84Y8LS
• DSSTox Substance ID: DTXSID1045297
• Nikkaji Number: J5.810F
• Wikipedia: Hexetidine
• Wikidata: Q419749
• NCI Thesaurus Code: C77049
• Metabolomics Workbench ID: 152035
• ChEMBL ID: CHEMBL144673
• Mol file: 141-94-6.mol

Synonyms:Bactidol;Doreperol;Duranil;Elsix;Hexetidine;Hexigel;Hexoral;Hextril;Oraldene;Oraldine;Steri-sol

Chemical Property of Hexetidine

Chemical Property:

• Vapor Pressure: 3.11E-06mmHg at 25°C
• Melting Point: 25°C
• Refractive Index: 1.4649
• Boiling Point: 388.2°Cat760mmHg
• PKA: 8.3(at 25℃)
• Flash Point: 175 °C
• PSA: 32.50000
• Density: 0.874 g/cm³
• LogP: 5.28780
• Storage Temp.: 2-8°C
• Solubility.: acetone: soluble(lit.)
• Water Solubility.: Not miscible or difficult to mix in water.
• XLogP3: 5.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 12
• Exact Mass: 339.361348448
• Heavy Atom Count: 24
• Complexity: 292

Purity/Quality:

99.9% ^*data from raw suppliers

Hexetidine, Mixture of Stereoisomers ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi
• Statements: 36/38-36/37/38
• Safety Statements: 26-36

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CCCCC(CC)CN1CC(CN(C1)CC(CC)CCCC)(C)N
• Recent EU Clinical Trials: Decolonization of patients carrying S. aureus before cardiac surgery: study of the risk factors associated with failure
• Uses: Hexetidine, mixture of stereoisomers is an antibacterial and antifungal agent. Used in plant-derived composite antimicrobial agent and application thereof in cosmetic. Involved in studies:To identify pure liquid salt forms of aspirinOf alkyl based selective displacers for protein purification via ion exchange chromatographyOf the in vivo application of models for testing drugs against nonreplicating Mycobacterium tuberculosis Nutrient-sensitized screening for drugs that shift the energy metabolism from mitochondrial respiration to glycolysisInhibition of angiogensisScreening antimalarial drugs Fungicide, bactericide, algicide, antistatic agent for synthetics, insect repellent, medicine (antifungal agent).
• Therapeutic Function: Antifungal

Technology Process of Hexetidine

There total 2 articles about Hexetidine 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:

1,3-bis-(2-ethyl-hexyl)-5-methyl-5-nitro-hexahydro-pyrimidine (56672-87-8) → hexetidine (141-94-6)

Guidance literature:

With methanol; nickel; at 100 ℃; under 51485.6 Torr; Hydrogenation;

DOI:10.1021/ja01212a073

Reference yield:

→ hexetidine (141-94-6)

Guidance literature:

entspr. 5-Acetamido-Derivat, NaOH;

Reference yield: 99.0%

hexetidine (141-94-6) + salicylic acid (69-72-7,25496-36-0,8052-31-1) → hexetidinium salicylate (1220976-09-9)

Guidance literature:

In acetone; at 20 ℃; for 2h;

DOI:10.1039/b923855g

upstream raw materials:

1,3-bis-(2-ethyl-hexyl)-5-methyl-5-nitro-hexahydro-pyrimidine

Downstream raw materials:

triamin

Hexedin

hexetidinium salicylate