Dibenzoyl Thiamine - 10mM in DMSO , CAS No.299-88-7

CAS: 299-88-7 Cat. No.: D423078 Molecular Weight: 490.57

GRADE & PURITY 10mM in DMSO

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

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Specifications

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

Specifications & Purity

10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

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

Names and Identifiers

• Canonical 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
• 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-
• Isomeric 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
• Molecular Weight: 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
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: 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
• Description: 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

Chemical and Physical Properties

• Melt Point(°C): 173 °C
• Molecular Weight: 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

References

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]