Denatonium benzoate(THS 839) - Moligand™,≥98% , CAS No.3734-33-6

CAS: 3734-33-6 Cat. No.: D124654 Peso molecular: 446.58 Beilstein Registry Number: 8179408 Número EC: 223-095-2

GRADE & PURITY Moligand™, ≥98%

Synonyms

THS 839 | Benzoate de denatonium | F16467 | N-Benzyl-2-((2,6-dimethylphenyl)amino)-N,N-diethyl-2-oxoethanaminium benzoate | HMS1571A03 | N-benzyl-2-((2,6-dimethylphenyl)amino)-N,N-diethyl-2-oxoethan-1-aminium benzoate | Aversion | W-106547 | Ammonium, ben

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Descripción general

 Product Application：

The bitterest compound knownDenatonium benzoate is used as an alcohol denaturant and flavor in pharmaceuticals. It is also used in antifreeze, nail biting preventions, respirator mask fit-testing, animal repellents, liquid soaps and shampoos. Further, it is used in air care products. It acts as H1 antihistamine. In addition to this, it is used as a disinfectant.

Specifications

Sinónimos

THS 839 | Benzoate de denatonium | F16467 | N-Benzyl-2-((2, 6-dimethylphenyl)amino)-N, N-diethyl-2-oxoethanaminium benzoate | HMS1571A03 | N-benzyl-2-((2, 6-dimethylphenyl)amino)-N, N-diethyl-2-oxoethan-1-aminium benzoate | Aversion | W-106547 | Ammonium, ben

Especificaciones y pureza

Moligand™, ≥98%

Condiciones de almacenamiento de almacenamiento

Store at -20°C, Argon charged

Enviado en

Ice chest + Ice pads

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Grado

Moligand™

Tipo de acción

ACTIVATOR

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: CC[N+](CC)(CC1=CC=CC=C1)CC(=O)NC2=C(C=CC=C2C)C.C1=CC=C(C=C1)C(=O)[O-]
• IUPAC Name: benzyl-[2-(2,6-dimethylanilino)-2-oxoethyl]-diethylazanium;benzoate
• InChIKey: VWTINHYPRWEBQY-UHFFFAOYSA-N
• INCHI: 1S/C21H28N2O.C7H6O2/c1-5-23(6-2,15-19-13-8-7-9-14-19)16-20(24)22-21-17(3)11-10-12-18(21)4;8-7(9)6-4-2-1-3-5-6/h7-14H,5-6,15-16H2,1-4H3;1-5H,(H,8,9)
• Isómeros SMILES: CC[N+](CC)(CC1=CC=CC=C1)CC(=O)NC2=C(C=CC=C2C)C.C1=CC=C(C=C1)C(=O)[O-]
• WGK Alemania: 2
• RTECS: BO6650000
• Peso molecular: 446.58
• Beilstein: 8179408
• Reaxy-Rn: 8179408
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=8179408&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Clase Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 Alpha amino acid amides

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Clase: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: Alpha amino acid amides
• Alternative Parents: Anilides Benzoic acids m-Xylenes Phenylmethylamines N-arylamides Benzoyl derivatives Benzylamines Aralkylamines Tetraalkylammonium salts Secondary carboxylic acid amides Monocarboxylic acids and derivatives Carboxylic acids Hydrocarbon derivatives Organopnictogen compounds Organic oxides Carbonyl compounds Organic salts
• Molecular Framework: Not available
• Substituents: Alpha-amino acid amide - Benzoic acid or derivatives - Benzoic acid - Anilide - Benzoyl - M-xylene - Xylene - Benzylamine - Phenylmethylamine - N-arylamide - Aralkylamine - Monocyclic benzene moiety - Benzenoid - Tetraalkylammonium salt - Quaternary ammonium salt - Carboxamide group - Secondary carboxylic acid amide - Monocarboxylic acid or derivatives - Carboxylic acid - Organic salt - Organooxygen compound - Organonitrogen compound - Carbonyl group - Hydrocarbon derivative - Organic nitrogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Amine - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as alpha amino acid amides. These are amide derivatives of alpha amino acids.
• 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

Objetivos asociados (humanos)

CYP2D6 Tclin Cytochrome P450 2D6 (1 Activities)

Discover Target: CYP2D6

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

TSHR Tclin Thyroid stimulating hormone receptor (29986 Activities)

Discover Target: TSHR

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

CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)

Discover Target: CYP2D6

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

CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)

Discover Target: CYP1A2

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

CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)

Discover Target: CYP2C9

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

CYP2C19 Tchem Cytochrome P450 2C19 (29246 Activities)

Discover Target: CYP2C19

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

CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

Discover Target: CYP3A4

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

TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

Discover Target: TDP1

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

LMNA Tbio Prelamin-A/C (36751 Activities)

Discover Target: LMNA

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

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

Discover Target: USP1

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

MEN1 Tchem Menin/Histone-lysine N-methyltransferase MLL (48157 Activities)

Discover Target: MEN1

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

TAS2R10 Tchem Taste receptor type 2 member 10 (51 Activities)

Discover Target: TAS2R10

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

Objetivos asociados (no humanos)

GCN5 Histone acetyltransferase GCN5 (89 Activities)

Discover Target: GCN5

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

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Soluble in isopropyl alcohol, methanol. Slightly soluble in acetone. Insoluble in ether.
• Sensibilidad: Moisture sensitive.
• Punto de inflamación (°F): 212 °F
• Punto de inflamación (°C): 100 °C
• Punto de fusión (°C): 160.0 to 164.0 °C
• Peso molecular: 446.600 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 7
• Exact Mass: 446.257 Da
• Monoisotopic Mass: 446.257 Da
• Topological Polar Surface Area: 69.200 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 473.000
• 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

Referencias

1. Liwei Zhang, Huiwen Sun, Ewald Grosse-Wilde, Long Zhang, Bill S. Hansson, Hany K.M. Dweck.  (2023)  Cross-generation pheromonal communication drives Drosophila oviposition site choice.  CURRENT BIOLOGY,      [PMID:37098339] [10.1016/j.cub.2023.03.090]

2. Guocai Liu, Wei Wen, Zhiyuan Zhao, Xin Huang, Yifan Li, Mingcong Qin, Zhichao Pan, Yunlong Guo, Yunqi Liu.  (2023)  Bionic Tactile-Gustatory Receptor for Object Identification Based on All-Polymer Electrochemical Transistor.  ADVANCED MATERIALS,  35  (24): (2300242).  [PMID:37025036] [10.1002/adma.202300242]

3. Jun Yang, Hao Guo, Nan-Ji Jiang, Rui Tang, Guo-Cheng Li, Ling-Qiao Huang, Joop J. A. van Loon, Chen-Zhu Wang.  (2021)  Identification of a gustatory receptor tuned to sinigrin in the cabbage butterfly Pieris rapae.  PLoS Genetics,  17  (7): (e1009527).  [PMID:34264948] [10.1371/journal.pgen.1009527]

4. Kai Ni, Bo Che, Rong Gu, Chunhong Wang, Hongyang Xu, Huiduo Li, Shiyan Cen, Mingzhi Luo, Linhong Deng.  (2024)  BitterDB database analysis plus cell stiffness screening identify flufenamic acid as the most potent TAS2R14-based relaxant of airway smooth muscle cells for therapeutic bronchodilation.  Theranostics,      [PMID:38389834] [10.7150/thno.92492]