Pentaerythritol tris(3-(1-aziridinyl)propionate) - Solid content 99% , CAS No.57116-45-7

CAS: 57116-45-7 Cat. No.: P304028 Molecular Weight: 427.5 EC Number: 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

Store at 2-8°C,Desiccated

Shipped In

Wet ice

Specifications

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 |

Specifications & Purity

Solid content 99%

Storage

Store at 2-8°C, Desiccated

Shipped In

Wet ice

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

Names and Identifiers

• Pubchem Sid: 504756126
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504756126
• Canonical Smiles: 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
• Isomeric SMILES: C1CN1CCC(=O)OCC(CO)(COC(=O)CCN2CC2)COC(=O)CCN3CC3
• PubChem CID: 92667
• Molecular Weight: 427.5

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: 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
• Description: 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

Chemical and Physical Properties

• Flash Point(°C): 281.8°C
• Boil Point(°C): 542.3°C at 760 mmHg
• Molecular Weight: 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