Trimethylolpropane tris(2-methyl-1-aziridinepropionate) - ≥90% , CAS No.64265-57-2

CAS: 64265-57-2 Cat. No.: T139132 Molecular Weight: 467.6 EC Number: 264-763-3 PubChem CID: 58210222

GRADE & PURITY ≥90%

Synonyms

AKOS016008539 | AS-70026 | SCHEMBL12754602 | Trimethylolpropane tris(2-methyl-1-aziridinepropionate) | 1544631-62-0 | 2-(((3-(2-Methylaziridin-1-yl)propanoyl)oxy)methyl)butane-1,2-diylbis(3-(2-methylaziridin-1-yl)propanoate) | 1-{[3-(2-METHYLAZIRIDIN-1-YL

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

AKOS016008539 | AS-70026 | SCHEMBL12754602 | Trimethylolpropane tris(2-methyl-1-aziridinepropionate) | 1544631-62-0 | 2-(((3-(2-Methylaziridin-1-yl)propanoyl)oxy)methyl)butane-1, 2-diylbis(3-(2-methylaziridin-1-yl)propanoate) | 1-{[3-(2-METHYLAZIRIDIN-1-YL

Specifications & Purity

≥90%

Storage

Room temperature

Shipped In

Normal

Purity

≥90%

Names and Identifiers

• Pubchem Sid: 488201911
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488201911
• Canonical Smiles: CCC(COC(=O)CCN1CC1C)(COC(=O)CCN2CC2C)OC(=O)CCN3CC3C
• IUPAC Name: [2-[3-(2-methylaziridin-1-yl)propanoyloxy]-2-[3-(2-methylaziridin-1-yl)propanoyloxymethyl]butyl] 3-(2-methylaziridin-1-yl)propanoate
• InChIKey: OEOQTSUNXODXQL-UHFFFAOYSA-N
• INCHI: 1S/C23H39N3O6/c1-5-23(32-22(29)8-11-26-14-19(26)4,15-30-20(27)6-9-24-12-17(24)2)16-31-21(28)7-10-25-13-18(25)3/h17-19H,5-16H2,1-4H3
• Isomeric SMILES: CCC(COC(=O)CCN1CC1C)(COC(=O)CCN2CC2C)OC(=O)CCN3CC3C
• WGK Germany: 3
• RTECS: CM8544125
• PubChem CID: 58210222
• Molecular Weight: 467.6

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: Glycerolipids Trialkylamines Carboxylic acid esters Amino acids and derivatives Aziridines Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Tricarboxylic acid or derivatives - Glycerolipid - Amino acid or derivatives - Carboxylic acid ester - Tertiary amine - Tertiary aliphatic amine - Aziridine - Azacycle - Organoheterocyclic compound - Organic oxide - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Carbonyl group - Hydrocarbon derivative - Amine - Organic nitrogen compound - 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

• Melt Point(°C): -30℃
• Molecular Weight: 453.600 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 18
• Exact Mass: 453.284 Da
• Monoisotopic Mass: 453.284 Da
• Topological Polar Surface Area: 87.900 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 651.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 3
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

References

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