Dibenzoyl Thiamin - ≥98% , CAS No.299-88-7

CAS: 299-88-7 Cat. No.: D358908 Summenformel: C₂₆H₂₆N₄O₄S Molekulargewicht: 490.57

GRADE & PURITY ≥98%

Synonyms

O,S-Bis(benzoyl)thiamine disulfide | [(Z)-4-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-3-benzoylsulfanylpent-3-enyl] benzoate | 8PUY50JWLU | BS-16814 | Dibenzoyl thiamine | SMR001824965 | UNII-8PUY50JWLU | Bentiamina | Benzoic acid, thio-, S-est

Storage

Lagerung bei -20°C

Shipped In

Eistruhe + Eispads

Specifications

Synonyme

O,S-Bis(benzoyl)thiamine disulfide | [(Z)-4-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-3-benzoylsulfanylpent-3-enyl] benzoate | 8PUY50JWLU | BS-16814 | Dibenzoyl thiamine | SMR001824965 | UNII-8PUY50JWLU | Bentiamina | Benzoic acid, thio-, S-est

Spezifikationen & Reinheit

≥98%

Storage

Lagerung bei -20°C

Verschickt in

Eistruhe + Eispads

Reinheit

≥98%

Namen und Kennungen

• Pubchem Sid: 488194224
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488194224
• Kanonisches Lächeln: CC1=NC=C(C(=N1)N)CN(C=O)C(=C(CCOC(=O)C2=CC=CC=C2)SC(=O)C3=CC=CC=C3)C
• IUPAC Name: [(Z)-4-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-3-benzoylsulfanylpent-3-enyl] benzoate
• InChIKey: AZJUFRDUYTYIHV-NKFKGCMQSA-N
• INCHI: 1S/C26H26N4O4S/c1-18(30(17-31)16-22-15-28-19(2)29-24(22)27)23(35-26(33)21-11-7-4-8-12-21)13-14-34-25(32)20-9-5-3-6-10-20/h3-12,15,17H,13-14,16H2,1-2H3,(H2,27,28,29)/b23-18-
• Isomere SMILES: CC1=NC=C(C(=N1)N)CN(C=O)/C(=C(/CCOC(=O)C2=CC=CC=C2)\SC(=O)C3=CC=CC=C3)/C
• Molekulargewicht: 490.57
• Reaxy-Rn: 15653888
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=15653888&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Klasse Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoic acid esters
• Alternative Parents: Thiobenzoic acids and derivatives Benzoyl derivatives Aminopyrimidines and derivatives Imidolactams Tertiary carboxylic acid amides Heteroaromatic compounds Thioesters Amino acids and derivatives Carboxylic acid esters Carbothioic S-esters Sulfenyl compounds Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides Primary amines
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzoate ester - Thiobenzoic acid or derivatives - Benzoyl - Aminopyrimidine - Pyrimidine - Imidolactam - Heteroaromatic compound - Tertiary carboxylic acid amide - Amino acid or derivatives - Carbothioic s-ester - Thiocarboxylic acid ester - Carboxamide group - Carboxylic acid ester - Organoheterocyclic compound - Sulfenyl compound - Thiocarboxylic acid or derivatives - Azacycle - Carboxylic acid derivative - Hydrocarbon derivative - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Primary amine - Carbonyl group - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Amine - Aromatic heteromonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.
• 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

Chemische und physikalische Eigenschaften

• Schmelzpunkt (°C): 173 °C
• Molekulargewicht: 490.600 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 11
• Exact Mass: 490.167 Da
• Monoisotopic Mass: 490.167 Da
• Topological Polar Surface Area: 141.000 Ų
• Heavy Atom Count: 35
• Formal Charge: 0
• Complexity: 750.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1

Referenzen

1. Yang Wenjuan, Tang Sidi, Xu Rubing, Zhang Lu, Zhou Zihao, Yang Yong, Li Yanyan, Xiang Haibo.  (2024)  LC-MS based metabolomics identification of natural metabolites against Fusarium oxysporum.  Frontiers in Plant Science,      [PMID:39290733] [10.3389/fpls.2024.1435963]

Häufig gestellte Fragen

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 ?20 °C. Freezer storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships in an insulated container with ice pads. Unpack on arrival and transfer it to the storage condition stated above.

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

The CAS Number is 299-88-7, the molecular formula is C26H26N4O4S, and the molecular weight is 490.57 g/mol. InChIKey AZJUFRDUYTYIHV-NKFKGCMQSA-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.