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Trimethylolpropane Tris[3-(aziridin-1-yl)propionate] - >90.0%(N), high purity , CAS No.52234-82-9
Basic Description
Synonyms
DS-2764 | 1-Aziridinepropanoic acid, 1,1'-(2-((3-(1-aziridinyl)-1-oxopropoxy)methyl)-2-ethyl-1,3-propanediyl) ester | D88556 | EINECS 257-765-0 | FT-0652104 | Trimethylolpropane tris(3-aziridinyl propanoate) | 2,2-bis({[3-(aziridin-1-yl)propanoyl]oxy}meth
Specifications & Purity
≥90%(N)
Taxonomic Classification
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 Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework
Aliphatic heteromonocyclic compounds
Substituents
Tricarboxylic acid or derivatives - Tertiary aliphatic amine - Tertiary amine - Carboxylic acid ester - Amino acid or derivatives - Azacycle - Organoheterocyclic compound - Aziridine - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - 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.
Names and Identifiers
IUPAC Name
2,2-bis[3-(aziridin-1-yl)propanoyloxymethyl]butyl 3-(aziridin-1-yl)propanoate
INCHI
InChI=1S/C21H35N3O6/c1-2-21(15-28-18(25)3-6-22-9-10-22,16-29-19(26)4-7-23-11-12-23)17-30-20(27)5-8-24-13-14-24/h2-17H2,1H3
InChIKey
KDRBAEZRIDZKRP-UHFFFAOYSA-N
Smiles
CCC(COC(=O)CCN1CC1)(COC(=O)CCN2CC2)COC(=O)CCN3CC3
Isomeric SMILES
CCC(COC(=O)CCN1CC1)(COC(=O)CCN2CC2)COC(=O)CCN3CC3
PubChem CID
93272
Molecular Weight
425.53
Reaxy-Rn
11332281
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Flash Point(°C)
264 °C
Molecular Weight
425.500 g/mol
XLogP3
0.100
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
9
Rotatable Bond Count
19
Exact Mass
425.253 Da
Monoisotopic Mass
425.253 Da
Topological Polar Surface Area
87.900 Ų
Heavy Atom Count
30
Formal Charge
0
Complexity
523.000
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
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