2，2'，2''-(1，4，7，10-Tetraazacyclododecane-1，4，7-triyl)triacetic acid - ≥97% , CAS No.114873-37-9

CAS: 114873-37-9 Cat. No.: T695489 Molecular Weight: 346.38 PubChem CID: 107830

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1CN(CCN(CCN(CCN1)CC(=O)O)CC(=O)O)CC(=O)O
• IUPAC Name: 2-[4,7-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• InChIKey: HHLZCENAOIROSL-UHFFFAOYSA-N
• INCHI: 1S/C14H26N4O6/c19-12(20)9-16-3-1-15-2-4-17(10-13(21)22)6-8-18(7-5-16)11-14(23)24/h15H,1-11H2,(H,19,20)(H,21,22)(H,23,24)
• Isomeric SMILES: C1CN(CCN(CCN(CCN1)CC(=O)O)CC(=O)O)CC(=O)O
• PubChem CID: 107830
• Molecular Weight: 346.38

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 Alpha amino acids

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: Alpha amino acids
• Alternative Parents: Tricarboxylic acids and derivatives Trialkylamines Amino acids Dialkylamines Carboxylic acids Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Alpha-amino acid - Tricarboxylic acid or derivatives - Tertiary amine - Tertiary aliphatic amine - Amino acid - Azacycle - Organoheterocyclic compound - Secondary amine - Secondary aliphatic amine - Carboxylic acid - Hydrocarbon derivative - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Carbonyl group - Amine - Organic oxide - Organopnictogen compound - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon).
• 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

• Molecular Weight: 346.380 g/mol
• XLogP3: -8.400
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 6
• Exact Mass: 346.185 Da
• Monoisotopic Mass: 346.185 Da
• Topological Polar Surface Area: 134.000 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 403.000
• 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