Tris(3-(1-aziridinil)propionato) de pentaeritritol - Contenido en sólidos 99 , CAS No.57116-45-7

CAS: 57116-45-7 Cat. No.: P304028 Peso molecular: 427.5 Número EC: 260-568-2 PubChem CID: 92667

GRADE & PURITY Solid content 99%

Synonyms

Pentaerythritoltris(3-(1-aziridinyl)propionate) | Tox21_302250 | Xama 7 | BCP18152 | EINECS 260-568-2 | 3-(aziridin-1-yl)propanoate; 2,2-bis(hydroxymethyl)propane-1,3-diol;Pentaerythritol tris(3-(1-aziridinyl)propionate) | CAS-57116-45-7 | SCHEMBL166977 |

Storage

Conservar a 2-8°C,Desecado

Shipped In

Hielo húmedo

Specifications

Sinónimos

Pentaerythritoltris(3-(1-aziridinyl)propionate) | Tox21_302250 | Xama 7 | BCP18152 | EINECS 260-568-2 | 3-(aziridin-1-yl)propanoate; 2, 2-bis(hydroxymethyl)propane-1, 3-diol;Pentaerythritol tris(3-(1-aziridinyl)propionate) | CAS-57116-45-7 | SCHEMBL166977 |

Especificaciones y pureza

Contenido en sólidos 99

Condiciones de almacenamiento de almacenamiento

Conservar a 2-8°C, Desecado

Enviado en

Hielo húmedo

Nombres e identificadores

• Pubchem Sid: 504756126
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504756126
• Sonrisas canónicas: C1CN1CCC(=O)OCC(CO)(COC(=O)CCN2CC2)COC(=O)CCN3CC3
• IUPAC Name: [2,2-bis[3-(aziridin-1-yl)propanoyloxymethyl]-3-hydroxypropyl] 3-(aziridin-1-yl)propanoate
• InChIKey: KAPCRJOPWXUMSQ-UHFFFAOYSA-N
• INCHI: 1S/C20H33N3O7/c24-13-20(14-28-17(25)1-4-21-7-8-21,15-29-18(26)2-5-22-9-10-22)16-30-19(27)3-6-23-11-12-23/h24H,1-16H2
• Isómeros SMILES: C1CN1CCC(=O)OCC(CO)(COC(=O)CCN2CC2)COC(=O)CCN3CC3
• PubChem CID: 92667
• Peso molecular: 427.5

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Clase Carboxylic acids and derivatives
      • Subclass Tricarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Clase: Carboxylic acids and derivatives
• Subclass: Tricarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Tricarboxylic acids and derivatives
• Alternative Parents: Trialkylamines Carboxylic acid esters Amino acids and derivatives Aziridines Azacyclic compounds Primary alcohols Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Tricarboxylic acid or derivatives - Amino acid or derivatives - Carboxylic acid ester - Tertiary amine - Tertiary aliphatic amine - Aziridine - Azacycle - Organoheterocyclic compound - Alcohol - Hydrocarbon derivative - Organic oxide - Primary alcohol - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Carbonyl group - Organic oxygen compound - Organic nitrogen compound - Amine - Aliphatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups.
• 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

Propiedades químicas y físicas

• Punto de inflamación (°C): 281.8°C
• Punto de ebullición (°C): 542.3°C at 760 mmHg
• Peso molecular: 427.500 g/mol
• XLogP3: -1.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 19
• Exact Mass: 427.232 Da
• Monoisotopic Mass: 427.232 Da
• Topological Polar Surface Area: 108.000 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 524.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1