Denatonium saccharide - ≥98% , CAS No.90823-38-4

CAS: 90823-38-4 Cat. No.: D188028 分子式: C₂₁H₂₉N₂O.C₇H₄NO₃S 分子量: 507.7 EC番号: 623-097-7

GRADE & PURITY ≥98%

Synonyms

Benzenemethanaminium, N-(2-((2,6-dimethylphenyl)amino)-2-oxoethyl)-N,N-diethyl-, salt with 1,2-benzisothiazol-3(2H)-one 1,1-dioxide (1:1) | UNII-G2NT7SMW7M | DENATONIUM SACCHARIDE [VANDF] | DTXSID9034361 | A843646 | D5487 | F20409 | NCGC00255234-01 | Dena

Storage

Room temperature

Shipped In

Normal

Specifications

同義語

Benzenemethanaminium, N-(2-((2,6-dimethylphenyl)amino)-2-oxoethyl)-N,N-diethyl-, salt with 1,2-benzisothiazol-3(2H)-one 1,1-dioxide (1:1) | UNII-G2NT7SMW7M | DENATONIUM SACCHARIDE [VANDF] | DTXSID9034361 | A843646 | D5487 | F20409 | NCGC00255234-01 | Dena

仕様と純度

≥98%

保管条件

Room temperature

入荷

Normal

純度

≥98%

名前と識別子

パブケム・シド

488183637

パブケム・シド・ウル

https://pubchem.ncbi.nlm.nih.gov/substance/488183637

カノニカル・スマイル

CC[N+](CC)(CC1=CC=CC=C1)CC(=O)NC2=C(C=CC=C2C)C.C1=CC=C2C(=C1)C(=O)N=S2(=O)[O-]

IUPAC Name

benzyl-[2-(2,6-dimethylanilino)-2-oxoethyl]-diethylazanium;1-oxido-1-oxo-1,2-benzothiazol-3-one

InChIKey

DMRHOZBCVOAFHR-UHFFFAOYSA-N

INCHI

1S/C21H28N2O.C7H5NO3S/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;9-7-5-3-1-2-4-6(5)12(10,11)8-7/h7-14H,5-6,15-16H2,1-4H3;1-4H,(H,8,9,10,11)

異性体SMILES

CC[N+](CC)(CC1=CC=CC=C1)CC(=O)NC2=C(C=CC=C2C)C.C1=CC=C2C(=C1)C(=O)N=S2(=O)[O-]

分子量

507.7

Reaxy-Rn

13489990

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=13489990&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • 分類 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
• 分類: 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 m-Xylenes Phenylmethylamines N-arylamides Benzylamines Aralkylamines Tetraalkylammonium salts Secondary carboxylic acid amides Azacyclic compounds Organopnictogen compounds Organic salts Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Not available
• Substituents: Alpha-amino acid amide - Anilide - M-xylene - Xylene - N-arylamide - Phenylmethylamine - Benzylamine - Aralkylamine - Benzenoid - Monocyclic benzene moiety - Tetraalkylammonium salt - Quaternary ammonium salt - Secondary carboxylic acid amide - Carboxamide group - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organic salt - Organooxygen compound - Organonitrogen compound - Carbonyl group - Amine - Aromatic heteropolycyclic compound
• 説明: 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

化学的性質と物理的性質

• 融点（°C）: 182 °C
• 分子量: 507.600 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 7
• Exact Mass: 507.219 Da
• Monoisotopic Mass: 507.219 Da
• Topological Polar Surface Area: 107.000 Ų
• Heavy Atom Count: 36
• Formal Charge: 0
• Complexity: 694.000
• 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

よくある質問

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 90823-38-4, the molecular formula is C21H29N2O.C7H4NO3S, and the molecular weight is 507.7 g/mol. InChIKey DMRHOZBCVOAFHR-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.