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

CAS: 2667-89-2 Cat. No.: B338489 Peso molecular: 770.92 Beilstein Registry Number: 741598 Número EC: 220-206-6

GRADE & PURITY ≥99%

Synonyms

Bisbentiamina | EINECS 220-206-6 | BISBENTIAMINA [MART.] | Formamida, N,N'-(ditiobis(2-(2-hidroxietil)-1-metilvinileno))bis(N-((4-amino-1-metil-5-pirimidinil)metil)-, dibenzoato (éster) | CHEBI:31288 | N,N'-(Ditiobis(2-(2-benzoiloxietil)-1-metilvi

Storage

Conservar a -20°C

Shipped In

Hielera + almohadillas de hielo

Descripción general

La bisbentiamina es un derivado disulfurado de la vitamina B1 que ha demostrado tener una alta biodisponibilidad invitro. Es fácilmente digerido por las células en vitamina B1.

Specifications

Sinónimos

Bisbentiamina | EINECS 220-206-6 | BISBENTIAMINA [MART.] | Formamida, N, N'-(ditiobis(2-(2-hidroxietil)-1-metilvinileno))bis(N-((4-amino-1-metil-5-pirimidinil)metil)-, dibenzoato (éster) | CHEBI:31288 | N, N'-(Ditiobis(2-(2-benzoiloxietil)-1-metilvi

Especificaciones y pureza

≥99%

Condiciones de almacenamiento de almacenamiento

Conservar a -20°C

Enviado en

Hielera + almohadillas de hielo

Pureza

≥99%

Nombres e identificadores

• Pubchem Sid: 488194206
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488194206
• Sonrisas canónicas: 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+
• Isómeros 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
• Peso molecular: 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
    • Clase Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: 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
• Descripción: 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

Mecanismos de acción

Propiedades químicas y físicas

• Sensibilidad: Hygroscopic
• Punto de fusión (°C): 140-145° C
• Peso molecular: 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