Bisbentiamine - ≥99% , CAS No.2667-89-2

CAS: 2667-89-2 Cat. No.: B338489 Molecular Weight: 770.92 Beilstein Registry Number: 741598 EC Number: 220-206-6

GRADE & PURITY ≥99%

Synonyms

Bisbentiamine | EINECS 220-206-6 | BISBENTIAMINE [MART.] | Formamide, N,N'-(dithiobis(2-(2-hydroxyethyl)-1-methylvinylene))bis(N-((4-amino-1-methyl-5-pyrimidinyl)methyl)-, dibenzoate (ester) | CHEBI:31288 | N,N'-(Dithiobis(2-(2-benzoyloxyethyl)-1-methylvi

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Bisbentiamine is a vitamin B1 disulfide derivative that has been shown to have high bioavailability invitro. It is easily digested by cells into vitamin B1.

Specifications

Synonyms

Bisbentiamine | EINECS 220-206-6 | BISBENTIAMINE [MART.] | Formamide, N, N'-(dithiobis(2-(2-hydroxyethyl)-1-methylvinylene))bis(N-((4-amino-1-methyl-5-pyrimidinyl)methyl)-, dibenzoate (ester) | CHEBI:31288 | N, N'-(Dithiobis(2-(2-benzoyloxyethyl)-1-methylvi

Specifications & Purity

≥99%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

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

Purity

≥99%

Names and Identifiers

• Pubchem Sid: 488194206
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488194206
• Canonical Smiles: CC1=NC=C(C(=N1)N)CN(C=O)C(=C(CCOC(=O)C2=CC=CC=C2)SSC(=C(C)N(CC3=CN=C(N=C3N)C)C=O)CCOC(=O)C4=CC=CC=C4)C
• IUPAC Name: [(E)-4-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-3-[[(E)-2-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-5-benzoyloxypent-2-en-3-yl]disulfanyl]pent-3-enyl] benzoate
• InChIKey: IWXAZSAGYJHXPX-BCEWYCLDSA-N
• INCHI: 1S/C38H42N8O6S2/c1-25(45(23-47)21-31-19-41-27(3)43-35(31)39)33(15-17-51-37(49)29-11-7-5-8-12-29)53-54-34(16-18-52-38(50)30-13-9-6-10-14-30)26(2)46(24-48)22-32-20-42-28(4)44-36(32)40/h5-14,19-20,23-24H,15-18,21-22H2,1-4H3,(H2,39,41,43)(H2,40,42,44)/b33-25+,34-26+
• Isomeric SMILES: CC1=NC=C(C(=N1)N)CN(/C(=C(/SS/C(=C(/N(C=O)CC2=CN=C(N=C2N)C)\C)/CCOC(=O)C3=CC=CC=C3)\CCOC(=O)C4=CC=CC=C4)/C)C=O
• Molecular Weight: 770.92
• Beilstein: 741598
• Reaxy-Rn: 741598
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=741598&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: Benzoyl derivatives Aminopyrimidines and derivatives Imidolactams Dicarboxylic acids and derivatives Tertiary carboxylic acid amides Heteroaromatic compounds Amino acids and derivatives Organic disulfides Carboxylic acid esters Sulfenyl compounds Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides Organopnictogen compounds Primary amines
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzoate ester - Benzoyl - Aminopyrimidine - Dicarboxylic acid or derivatives - Imidolactam - Pyrimidine - Heteroaromatic compound - Tertiary carboxylic acid amide - Amino acid or derivatives - Carboxamide group - Carboxylic acid ester - Organic disulfide - Carboxylic acid derivative - Azacycle - Organoheterocyclic compound - Sulfenyl compound - Organic oxygen compound - Organic nitrogen compound - Amine - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organopnictogen compound - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Primary 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

Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: Hygroscopic
• Melt Point(°C): 140-145° C
• Molecular Weight: 770.900 g/mol
• XLogP3: 4.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 14
• Rotatable Bond Count: 19
• Exact Mass: 770.267 Da
• Monoisotopic Mass: 770.267 Da
• Topological Polar Surface Area: 247.000 Ų
• Heavy Atom Count: 54
• Formal Charge: 0
• Complexity: 1200.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 2
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 2
• Covalently-Bonded Unit Count: 1