N-Benzyliminodiacetic Acid - ≥98% , CAS No.3987-53-9

CAS: 3987-53-9 Cat. No.: N159110 Molecular Weight: 223.23 Beilstein Registry Number: 12(2)567 EC Number: 223-631-5

GRADE & PURITY ≥98%

Synonyms

STK226929 | N-BENZYLIMINODIACETICACID | EN300-130954 | NSC1003 | NSC-1003 | (Benzylimino)bisacetic acid;2,2'-(Benzylimino)diacetic acid;N-Benzyl-N-(carboxymethyl)glycine;N-Carboxymethyl-N-Phenylmethylglycine | 1H-Imidazole-1-ethanol, 2-methyl-5-nitro-, ca

Storage

Protected from light,Room temperature

Shipped In

Normal

Specifications

Synonyms

STK226929 | N-BENZYLIMINODIACETICACID | EN300-130954 | NSC1003 | NSC-1003 | (Benzylimino)bisacetic acid;2, 2'-(Benzylimino)diacetic acid;N-Benzyl-N-(carboxymethyl)glycine;N-Carboxymethyl-N-Phenylmethylglycine | 1H-Imidazole-1-ethanol, 2-methyl-5-nitro-, ca

Specifications & Purity

≥98%

Storage

Protected from light, Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)CN(CC(=O)O)CC(=O)O
• IUPAC Name: 2-[benzyl(carboxymethyl)amino]acetic acid
• InChIKey: SZQUPQVVCLFZLC-UHFFFAOYSA-N
• INCHI: 1S/C11H13NO4/c13-10(14)7-12(8-11(15)16)6-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,13,14)(H,15,16)
• Isomeric SMILES: C1=CC=C(C=C1)CN(CC(=O)O)CC(=O)O
• WGK Germany: 3
• Molecular Weight: 223.23
• Beilstein: 12(2)567
• Reaxy-Rn: 2940443
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2940443&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: Phenylmethylamines Benzylamines Aralkylamines Dicarboxylic acids and derivatives Trialkylamines Amino acids Carboxylic acids Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alpha-amino acid - Benzylamine - Phenylmethylamine - Aralkylamine - Monocyclic benzene moiety - Dicarboxylic acid or derivatives - Benzenoid - Amino acid - Tertiary aliphatic amine - Tertiary amine - Carboxylic acid - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organopnictogen compound - Organic oxygen compound - Amine - Aromatic homomonocyclic 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

• Solubility: Solubility in hot Water very faint turbidity
• Melt Point(°C): 198.0-203.0℃
• Molecular Weight: 223.220 g/mol
• XLogP3: -1.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 223.084 Da
• Monoisotopic Mass: 223.084 Da
• Topological Polar Surface Area: 77.800 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 232.000
• 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