benzyldimethyl(2-{2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy}ethyl)azanium chloride

• ChemBase ID: 111903
• Molecular Formular: C27H42ClNO2
• Molecular Mass: 448.08088
• Monoisotopic Mass: 447.29040727
• SMILES: [Cl-].CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1
• Canonical SMILES: CC(CC(c1ccc(cc1)OCCOCC[N+](Cc1ccccc1)(C)C)(C)C)(C)C.[Cl-]
• InChI: InChI=1S/C27H42NO2.ClH/c1-26(2,3)22-27(4,5)24-13-15-25(16-14-24)30-20-19-29-18-17-28(6,7)21-23-11-9-8-10-12-23;/h8-16H,17-22H2,1-7H3;1H/q+1;/p-1
• InChIKey: UREZNYTWGJKWBI-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyldimethyl(2-{2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy}ethyl)azanium chloride
• IUPAC Systematic name: Benzyldimethyl(2-{2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy}ethyl)azanium chloride
• IUPAC Traditional name: benzyldimethyl(2-{2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy}ethyl)azanium chloride
• Synonyms: Benzyldimethyl (2-(2-(p-(1,1,3,3-Tetramethylbutyl) Phenoxy) Ethoxy) Ethyl) Ammonium Chloride; BENZETHONIUM CHLORIDE, 98%; Benzethonium chloride; (Diisobutylphenoxyethoxyethyl)dimethylbenzylammonium chloride; Benzethonium chloride; Phemerol chloride; Hyamine® 1622; N,N-Dimethyl-N-[2-[2-[4-(1,1,3,3-tetramethylbutyl)phenoxy]ethoxy]ethyl]benzenemethanaminium Chloride; 2-(2-(p-(Diisobutyl)phenoxy)ethoxy)ethyldimethylbenzylammonium Chloride; Anti-Germ 77; Antiseptol; BZT; Bencetonium Chloride; Benzethionium Chloride; Benzetonium Chloride; Phemerol; Phemithyn; Polymine D; Benzyldimethyl[2-[2-[4-(1,1,3,3-tetramethylbutyl)phenoxy]ethoxy]ethyl]ammonium Chloride; Diapp; Hyamine 1622; LonzaGuard; MED 81; Quatrachlor; Solamin; N-Benzyl-N,N-dimethyl-N-(4-[1,1,3,3-tetramethylbutyl]phenoxyethoxyethyl)ammonium Chloride; Phemeride; p-tert-Octylphenoxyethoxyethyldimethylbenzylammonium Chloride; [2-[2-(4-Diisobutylphenoxy)ethoxy]ethyl]dimethylbenzylammonium Chloride; Benzethonii chloridum; (Diisobutylphenoxyethoxyethyl)dimethylbenzylammonium chloride solution; Hyamine® 1622 solution; Benzethonium chloride; 氯化苄乙氧铵; 苄基二甲基[2-[2-[4-(1,1,3,3-四甲基丁基)苯氧基]乙氧基]乙基]氯化铵 溶液; 苄索氯铵; 苄索氯铵; 苄索氯铵 溶液; 海胺® 1622 溶液

Database IDs

• CAS Number: 121-54-0
• EC Number: 204-479-9
• MDL Number: MFCD00011742
• Beilstein Number: 3898548
• Merck Index: 141074
• PubChem SID: 24878228; 24886103; 162096666; 24892101; 24873433
• PubChem CID: 8478
• ATC CODE: R02AA09; D08AJ08
• CHEMBL: 221753
• Chemspider ID: 8165
• KEGG ID: D01140
• MeSH Name: Benzethonium
• Unique Ingredient Identifier: PH41D05744
• Wikipedia Title: Benzethonium_chloride

CALCULATED PROPERTIES

• Acid pKa: 17.312347
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3706398
• LogD (pH = 7.4): 2.3706398
• Log P: 2.3706398
• Molar Refractivity: 139.0016 cm^3
• Polarizability: 50.34921 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: 40 g dm^-3 (at 20 °C) in water; H2O: soluble0.1 M at 20 °C, clear, colorless; Soluble in water
• Melting Point: 157-165°C; 162-164 °C(lit.); 163°C
• Density: 0.998 g/mL at 20 °C
• pH: 5.5-7.5 (25 °C, 0.1 M in H2O)

Safety Information

• Storage Warning: Hygroscopic
• RTECS: BO7175000; BO717500053752; BO7180000
• European Hazard Symbols: Corrosive (C); Nature polluting (N); X; Harmful (Xn)
• UN Number: 2923; UN1759
• German water hazard class: 1; 2
• Hazard Class: 8
• Packing Group: 3; III
• Risk Statements: 22-34-50/53; 52/53; R22 R37/38 R41
• Safety Statements: 26-36/37/39-45-57; 26-36/37/39-45-61; 61; S26 S36/39
• TSCA Listed: 是
• GHS Pictograms: GHS corrosion; GHS environment; GHS skull and crossbones; GHS05; GHS06; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: 301, 314, 400; H301-H314-H318-H400-H410; H301-H314-H410; H412
• GHS Precautionary statements: 273, 280, 305+351+338, 310; P260-P301+P310-P303+P361+P353-P305+P351+P338-P405-P501A; P273; P273-P280-P301 + P310-P305 + P351 + P338-P310-P501
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges; Eyeshields, Gloves
• RID/ADR: UN 2923 8/PG 3

Pharmacology Properties

• Target: Others
• Admin Routes: topical
• Legal Status: OTC (US)

Product Information

• Purity: ≥96.0% (AT); ≥97% (titration); ≥98% (HPLC); ≥99.0% (AT); 97%; 98%
• Concentration: 4 mM in H2O
• Grade: USP
• Salt Data: Chloride
• Description: cationic
• Impurities: ~2% water; ≤1% water; insoluble matter, passes filter test
• Cation Traces: Al: ≤5 mg/kg; Ba: ≤5 mg/kg; Bi: ≤5 mg/kg; Ca: ≤10 mg/kg; Cd: ≤5 mg/kg; Co: ≤5 mg/kg; Cr: ≤5 mg/kg; Cu: ≤5 mg/kg; Fe: ≤5 mg/kg; K: ≤50 mg/kg; Li: ≤5 mg/kg; Mg: ≤5 mg/kg; Mn: ≤5 mg/kg; Mo: ≤5 mg/kg; Na: ≤50 mg/kg; Ni: ≤5 mg/kg; Pb: ≤5 mg/kg; Sr: ≤5 mg/kg; Zn: ≤5 mg/kg
• Antion Traces: sulfate (SO42-): ≤50 mg/kg
• Product Line: BioUltra
• abs.: absorption0.1M/300 nm, H2O cut-off
• Empirical Formula (Hill Notation): C27H42ClNO2

DETAILS

MP Biomedicals - 05221661

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 53751

Legal Information
Hyamine is a registered trademark of Lonza Inc.

Sigma Aldrich - B8879

包装
100, 250, 500 g in poly bottle
法律信息
Hyamine 注册商标 Lonza Inc.

Sigma Aldrich - 53752

Legal Information
Hyamine is a registered trademark of Lonza Inc.

Sigma Aldrich - 70585

法律信息
Hyamine 注册商标 Lonza Inc.

Sigma Aldrich - 51126

Packaging
1 L in poly bottle
5 L in poly drum
Legal Information
Hyamine is a registered trademark of Lonza Inc.

Toronto Research Chemicals - B190250

A synthetic quaternary ammonium salt with surfactant, antiseptic and anti-infective properties. It exhibits microbiocidal activity against a broad range of bacteria, fungi, mold and viruses. It has also been found to have significant broad-spectrum antica

REFERENCES

• Noguchi, N. et al.: J. Clin. Microbiol., 44, 2119 (2006)
• Yip, K. et al.: Clin Cancer Res., 12, 18 (2006)
• Bearden, D.T. et al.: J. Antimicrob. Chemother., 62, 769 (2006)
• Hyamine is a registered trademark of Rohm and Haas Co.