基本情報
- 標準SMILES
CCCCCCCCCCCC[N+](C)(C)CCOc1ccccc1.[Br-]- InChIKey
OJIYIVCMRYCWSE-UHFFFAOYSA-M- 分子式
- C22H40NO.Br
- 平均分子量
- 414.5 g/mol
- 単同位体質量
- 413.229327
概要
Domiphen bromide is an aromatic ether.
名称と識別子
- 優先名称
- Domiphen Bromide
- IUPAC
- dodecyl-dimethyl-(2-phenoxyethyl)azanium bromide
- 現地名
- ドミフェン臭化物
- 英語名
- Domiphen bromide
- 分子式
- C22H40BrNO
- 分子量
- 414.46
名称と別名
domiphen bromide538-71-6OradolPhenododecinium bromideNSC-39415Bromuro de domifenoBromure de domiphene1-Dodecanaminium, N,N-dimethyl-N-(2-phenoxyethyl)-, bromideDomipheni bromidumDTXSID5033468R4CY19YS7CDodecyldimethyl(2-phenoxyethyl)ammonium bromide
名称をさらに表示
ドデシルジメチル(2-フェノキシエチル)アミニウム·ブロミドオラドルフンギテックスフェノドデシニウムブロミドドミフェンブロミドブラドニトN,N-ジメチル-N-(2-フェノキシエチル)-1-ドデカンアミニウム·ブロミドオラドールフンギテックスRブラドソルブロミド臭化ドミフェンブラドソルオラドール-Sブラドソールブラダソルドミフェン臭化物ブラドラルドデシルジメチル(2-フェノキシ·エチル)アンモニウムブロマイドドミフェンフロミドドミフェンフロミド, 97%DOMIPHENDomiphenbromide,97%pddbMr C mbradosolbradoralbradonitfungitex
DTXCID3013468domifene bromuroRefChem:590363A01AB06NSC39415208-702-0Domiphen (bromide)Bradasol
データベース識別子
- CAS
538-71-6- PubChem CID
- 10866
- DTXSID
DTXSID5033468- ChEMBL
CHEMBL486696- ChEBI
CHEBI:31514- UNII
- R4CY19YS7C
- EC Number
- 208-702-0
物性
構造計算による物性
- 極性表面積
- 9.2 Ų
- 水素結合供与体数
- 0
- 水素結合受容体数
- 2
- 回転可能結合数
- 15
- 重原子数
- 25
- 形式電荷
- 0
- 複雑度
- 271
実験および物理化学的性質
CosmeticsAntiplaque; Oral care; Deodorant; Antimicrobial
pHpH of 10% solution: 6.42; 1% commercial product @ 25 °C: 5.5; of 0.1%: 6.8
LogPlog Kow = 4.20 /Estimated/
OdorMild characteristic odor
TasteBitter
Color/FormCrystals
SolubilityFreely soluble in water (100 g/100 mL), much less sol at low temps. Soluble in ethanol, acetone, ethyl acetate, chloroform; very slightly soluble in benzene
Melting Point112-113 °C
Vapor Pressure3.1X10-11 mm Hg @ 25 °C /Estimated/
Surface Tension... by the capillary rise method, range from 36.75 dynes/cm (10% soln) to 22.08 dynes/cm (0.1% soln).
Henry's Law ConstantHenry's Law constant = 4.3X10-13 atm-cu m/mole @ 25 °C /Estimated/
Other Experimental Properties
Aqueous solutions are clear, colorless, and foam profusely on shaking. ... Incompatible with soap
Hydroxyl radical reaction rate constant = 8.6X10-11 cu cm/molec-sec @ 25 °C /Estimated/
物理化学的性質
- 融点
- 117 · 117-119 °C (lit.)
- 比重(密度)
- 1.1411 · 1.1411 (rough estimate)
- 屈折率
- 1.557 · 1.5570 (estimate)
- 貯蔵温度
- Inert atmosphere,Room Temperature
- 溶解性
- DMSO（微量）、メタノール（微量）、水（微量）
- 外見
- 個体
- 色
- ホワイトからオフホワイト
- 水溶解度
- エタノール、アセトン、酢酸エチル、クロロホルム、水に可溶。ベンゼンにわずかに溶ける。
- Merck
- 14 · 14,3415
- BRN
- 3922742 · 3922742
- 化粧品成分の機能
- 抗菌剤デオドラント抗プラーク口腔ケア
- InChI
- 1S/C22H40NO.BrH/c1-4-5-6-7-8-9-10-11-12-16-19-23(2,3)20-21-24-22-17-14-13-15-18-22;/h13-15,17-18H,4-12,16,19-21H2,1-3H3;1H/q+1;/p-1
- InChIKey
- OJIYIVCMRYCWSE-UHFFFAOYSA-M
- SMILES
- [Br-].CCCCCCCCCCCC[N+](C)(C)CCOc1ccccc1
- CAS データベース
- 538 · 538-71-6(CAS DataBase Reference)
- EPAの化学物質情報
- 1 · 1-Dodecanaminium, N,N-dimethyl-N-(2-phenoxyethyl)-, bromide (1:1) (538-71-6)
安全と法規制
GHS分類
GHS Classification
Warning
H302 (16.3%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 49 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
危険有害性情報
Regulatory InformationChemical: 1-Dodecanaminium, N,N-dimethyl-N-(2-phenoxyethyl)-, bromide
Hazard Classes and CategoriesAcute Tox. 4 (16.3%)
安全と保護具
Disposal Methods
SRP: The most favorable course of action is to use an alternative chemical product with less inherent propensity for occupational exposure or environmental contamination. Recycle any unused portion of the material for its approved use or return it to the manufacturer or supplier. Ultimate disposal of the chemical must consider: the material's impact on air quality; potential migration in soil or water; effects on animal, aquatic, and plant life; and conformance with environmental and public health regulations.
毒性情報
Probable Routes of Human ExposureNIOSH (NOES Survey 1981-1983) has statistically estimated that 853 workers (209 of these are female) are potentially exposed to domiphen bromide in the US(1).
安全データ
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- BQ2030000
- ridadr
- UN 2811 6.1/PG 3
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 26-36
- hazard_class
- 6.1
- packing_group
- III
- Hazard Classifications
- Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
- ストレージクラス
- 11 - Combustible Solids
- 有毒物質データの
- 538-71-6(Hazardous Substances Data)
化学と産業
薬理情報
Mechanism of ActionDomiphen bromide is a quaternary antiseptic with actions and uses similar to those of cationic surfactants.
用途と製造
Uses
Medication
Anti-infective (topical)
Formulations/PreparationsTrade names: Bradosol Bromide, Oradol, Modicare, Neo-Bradoral
Household ProductsInformation on 15 consumer products that contain Domiphen bromide in the following categories is provided:
Use ClassificationCosmetics -> Antiplaque; Oral care; Deodorant; Antimicrobial
General Manufacturing Information
1-Dodecanaminium, N,N-dimethyl-N-(2-phenoxyethyl)-, bromide (1:1): ACTIVE
Prepared by heating phenoxyethyldimethylamine with dodecyl bromide
応用分野
説明Domiphen is a quaternary ammonium compound and cationic surfactant with antimicrobial activity. It is active against A. viscosus, A. naeslundii, S. mutans, E. coli, and L. monocytogenes bacteria and inhibits C. neoformans yeast growth and spore germination. It also inhibits the human-ether-a-go-go-related gene (hERG) channel (IC50 = 1.5 μM in a whole-cell patch-clamp assay). Formulations containing domiphen have been used as antiseptics, disinfectants, and biocides in industrial, agricultural, veterinary, and clinical applications.
使用Domiphen bromide is employed as a phase transfer catalyst in synthetic chemistry. It is used as a quaternary ammonium cation with cationic surfactant properties. Further, it is used as an antiseptic and an active pharmaceutical ingredient.
上流・下流製品情報
上流原料
補足説明
定義本品は、次の化学式で表される4級アンモニウム塩である。
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