N-(2-Carboxyethyl)iminodiacetic Acid - ≥98%(T) , CAS No.6245-75-6

CAS: 6245-75-6 Cat. No.: N159332 Molecular Weight: 205.17

GRADE & PURITY ≥98%(T)

Synonyms

Q17128124 | 3-(BIS(CARBOXYMETHYL)AMINO)PROPIONIC ACID | Nitrilodiacetic-propionic Acid | 2,2 inverted exclamation mark -[(2-Carboxyethyl)azanediyl]diacetic Acid | BETA-ALANINE DIACETIC ACID [INCI] | EINECS 228-360-6 | MFCD00059634 | N0408 | BS-49239 | UNI

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

Q17128124 | 3-(BIS(CARBOXYMETHYL)AMINO)PROPIONIC ACID | Nitrilodiacetic-propionic Acid | 2, 2 inverted exclamation mark -[(2-Carboxyethyl)azanediyl]diacetic Acid | BETA-ALANINE DIACETIC ACID [INCI] | EINECS 228-360-6 | MFCD00059634 | N0408 | BS-49239 | UNI

Specifications & Purity

≥98%(T)

Storage

Room temperature

Shipped In

Normal

Purity

≥98%(T)

Names and Identifiers

• Canonical Smiles: C(CN(CC(=O)O)CC(=O)O)C(=O)O
• IUPAC Name: 3-[bis(carboxymethyl)amino]propanoic acid
• InChIKey: UWRBFYBQPCJRRL-UHFFFAOYSA-N
• INCHI: 1S/C7H11NO6/c9-5(10)1-2-8(3-6(11)12)4-7(13)14/h1-4H2,(H,9,10)(H,11,12)(H,13,14)
• Isomeric SMILES: C(CN(CC(=O)O)CC(=O)O)C(=O)O
• Molecular Weight: 205.17
• Reaxy-Rn: 1712227
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1712227&ln=

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 Carboxylic acids Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Alpha-amino acid - Tricarboxylic 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 - Amine - Organic nitrogen compound - Hydrocarbon derivative - Aliphatic acyclic 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

• Melt Point(°C): 195 °C
• Molecular Weight: 205.170 g/mol
• XLogP3: -3.300
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 7
• Exact Mass: 205.059 Da
• Monoisotopic Mass: 205.059 Da
• Topological Polar Surface Area: 115.000 Ų
• Heavy Atom Count: 14
• 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