3,3',3''-Nitrilotripropionic Acid - ≥99%(T) , CAS No.817-11-8

CAS: 817-11-8 Cat. No.: N159066 Molecular Weight: 233.22 EC Number: 678-277-8

GRADE & PURITY ≥99%(T)

Synonyms

FT-0613970 | YO42Z8V5HG | N,N-BIS(2-CARBOXYETHYL)-.BETA.-ALANINE | N0409 | UNII-YO42Z8V5HG | 3,3',3''-nitrilotripropanoic acid | 3,3',3''-nitrilotripropanoicacid | NITRILOTRIS(PROPIONIC ACID) | AKOS022588377 | SCHEMBL163128 | MFCD00055827 | .BETA.-ALANINE

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

FT-0613970 | YO42Z8V5HG | N, N-BIS(2-CARBOXYETHYL)-.BETA.-ALANINE | N0409 | UNII-YO42Z8V5HG | 3, 3', 3''-nitrilotripropanoic acid | 3, 3', 3''-nitrilotripropanoicacid | NITRILOTRIS(PROPIONIC ACID) | AKOS022588377 | SCHEMBL163128 | MFCD00055827 | .BETA.-ALANINE

Specifications & Purity

≥99%(T)

Storage

Room temperature

Shipped In

Normal

Purity

≥99%(T)

Names and Identifiers

• Pubchem Sid: 504756406
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504756406
• Canonical Smiles: C(CN(CCC(=O)O)CCC(=O)O)C(=O)O
• IUPAC Name: 3-[bis(2-carboxyethyl)amino]propanoic acid
• InChIKey: IWTIBPIVCKUAHK-UHFFFAOYSA-N
• INCHI: 1S/C9H15NO6/c11-7(12)1-4-10(5-2-8(13)14)6-3-9(15)16/h1-6H2,(H,11,12)(H,13,14)(H,15,16)
• Isomeric SMILES: C(CN(CCC(=O)O)CCC(=O)O)C(=O)O
• Molecular Weight: 233.22
• Reaxy-Rn: 1712643
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1712643&ln=

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 Amino acids Carboxylic acids Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Tricarboxylic acid or derivatives - Amino acid or derivatives - Tertiary amine - Tertiary aliphatic amine - Amino acid - Carboxylic acid - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Carbonyl group - Organic nitrogen compound - Amine - Hydrocarbon derivative - Aliphatic acyclic 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

• Molecular Weight: 233.220 g/mol
• XLogP3: -3.500
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 9
• Exact Mass: 233.09 Da
• Monoisotopic Mass: 233.09 Da
• Topological Polar Surface Area: 115.000 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 222.000
• 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

References

1. Bingyao Xu, Bin Wang, Mengya Liu, Lulu Lu, Zhiwei Chen, Usman Farooq, Nuanfeng Xing, Renhui Miao, Zhichong Qi.  (2024)  Amino acids-mediated transport of nitenpyram through saturated soil porous media: Combined roles of amino acid types and soil properties.  JOURNAL OF MOLECULAR LIQUIDS,      [PMID:] [10.1016/j.molliq.2024.125661]