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

CAS: 299-88-7 Cat. No.: D358908 Formule: C₂₆H₂₆N₄O₄S Poids moléculaire: 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

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonymes

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

Spécifications et pureté

≥98%

Conditions de stockage de stockage

Store at -20°C

Expédié en

Ice chest + Ice pads

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Pureté

≥98%

Noms et identifiants

Pubchem Sid

488194224

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488194224

Sourires canoniques

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-

Isomères 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

Poids moléculaire

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
    • Classe Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: 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

Propriétés chimiques et physiques

• Point de fusion (°C): 173 °C
• Poids moléculaire: 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

Foire aux questions

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.