Domiphen bromide - ≥97% , CAS No.538-71-6

CAS: 538-71-6 Cat. No.: D113195 Molecular Weight: 414.46 EC Number: 208-702-0

GRADE & PURITY ≥97%

Synonyms

CAS-538-71-6 | AC-15736 | Bromuro de domifeno | D01588 | Dodecyldimethyl (2-phenoxyethyl) ammonium bromide | Dodecyldimethyl(2-phenoxyethyl)ammonium bromide | domiphen bromide | DOMIPHEN BROMIDE [JAN] | DOMIPHEN BROMIDE [MART.] | EN300-22867922 | SY101182

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

CAS-538-71-6 | AC-15736 | Bromuro de domifeno | D01588 | Dodecyldimethyl (2-phenoxyethyl) ammonium bromide | Dodecyldimethyl(2-phenoxyethyl)ammonium bromide | domiphen bromide | DOMIPHEN BROMIDE [JAN] | DOMIPHEN BROMIDE [MART.] | EN300-22867922 | SY101182

Specifications & Purity

≥97%

Biochemical and Physiological Mechanisms

Quaternary ammonium antiseptic. Inhibits HERG (ether-a-go-go related gene) potassium channels in a dose-dependent manner (IC 50 = 9nM).

Storage

Store at -20°C, Argon charged

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Note

Wherever possible, you should prepare and use solutions on the same day. However, if you need to make up stock solutions in advance, we recommend that you store the solution as aliquots in tightly sealed vials at -20°C. Generally, these will be useable for up to one month. Before use, and prior to opening the vial we recommend that you allow your product to equilibrate to room temperature for at least 1 hour. Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 504752014
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504752014
• Canonical Smiles: CCCCCCCCCCCC[N+](C)(C)CCOC1=CC=CC=C1.[Br-]
• IUPAC Name: dodecyl-dimethyl-(2-phenoxyethyl)azanium;bromide
• InChIKey: OJIYIVCMRYCWSE-UHFFFAOYSA-M
• 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
• Isomeric SMILES: CCCCCCCCCCCC[N+](C)(C)CCOC1=CC=CC=C1.[Br-]
• WGK Germany: 3
• RTECS: BQ2030000
• UN Number: 2811
• Molecular Weight: 414.46
• Reaxy-Rn: 3922742
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3922742&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenol ethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenol ethers
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenol ethers
• Alternative Parents: Phenoxy compounds Alkyl aryl ethers Tetraalkylammonium salts Organopnictogen compounds Organic bromide salts Hydrocarbon derivatives Amines
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenoxy compound - Phenol ether - Alkyl aryl ether - Monocyclic benzene moiety - Quaternary ammonium salt - Tetraalkylammonium salt - Ether - Organic bromide salt - Organic salt - Organic nitrogen compound - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Amine - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

ESR1 Tclin Estrogen receptor alpha (17718 Activities)

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NR3C1 Tclin Glucocorticoid receptor (14987 Activities)

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AR Tclin Androgen Receptor (11781 Activities)

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PPARG Tclin Peroxisome proliferator-activated receptor gamma (15191 Activities)

Discover Target: PPARG

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

KCNH2 Tclin HERG (29587 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

THRB Tclin Thyroid hormone receptor beta-1 (7926 Activities)

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RXRA Tclin Retinoid X receptor alpha (3637 Activities)

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GBA1 Tclin Beta-glucocerebrosidase (14647 Activities)

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ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)

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NR1H4 Tclin Bile acid receptor FXR (6228 Activities)

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NFKB1 Tclin Nuclear factor NF-kappa-B p105 subunit (1459 Activities)

Discover Target: NFKB1

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CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

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Lymphoblastoid cell (5959 Activities)

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HIF1A Tchem Hypoxia-inducible factor 1 alpha (6027 Activities)

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HTT Tchem Huntingtin (19182 Activities)

Discover Target: HTT

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APEX1 Tchem DNA-(apurinic or apyrimidinic site) lyase (38016 Activities)

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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

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SMN1 Tchem Survival motor neuron protein (34246 Activities)

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LMNA Tbio Prelamin-A/C (36751 Activities)

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GMNN Tbio Geminin (128009 Activities)

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PMP22 Tbio Peripheral myelin protein 22 (699 Activities)

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USP1 Tchem Ubiquitin carboxyl-terminal hydrolase 1 (22556 Activities)

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GLS Tchem Glutaminase kidney isoform, mitochondrial (16997 Activities)

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Associated Targets(non-human)

Cruzipain (33337 Activities)

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Ppard Peroxisome proliferator-activated receptor delta (358 Activities)

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Mapk1 MAP kinase ERK2 (650 Activities)

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Pseudomonas aeruginosa (123386 Activities)

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Plasmodium falciparum (966862 Activities)

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Luciferin 4-monooxygenase (66902 Activities)

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rep Replicase polyprotein 1ab (378 Activities)

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Nfe2l2 Nuclear factor erythroid 2-related factor 2 (214 Activities)

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Rorc Nuclear receptor ROR-gamma (89407 Activities)

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Impa1 Inositol monophosphatase 1 (16203 Activities)

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ffp 4'-phosphopantetheinyl transferase ffp (24982 Activities)

Discover Target: ffp

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Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in ethanol, acetone, ethyl acetate, chloroform and water. Slightly soluble in benzene.
• Sensitivity: Moisture sensitive
• Melt Point(°C): 117-119°C
• Molecular Weight: 414.500 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 15
• Exact Mass: 413.229 Da
• Monoisotopic Mass: 413.229 Da
• Topological Polar Surface Area: 9.200 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 271.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 2

XLogP3