N-Benzyl-3,3'-iminodipropionic Acid - ≥98%(GC)(T) , CAS No.6405-28-3

CAS: 6405-28-3 Cat. No.: N159401 Molecular Weight: 251.28 EC Number: 805-757-8

GRADE & PURITY ≥98%(GC)(T)

Synonyms

benzyliminodipropionic acid | N-Benzyl-3,3'-iminodipropionic Acid | SCHEMBL801660 | 3,3'-(Benzylazanediyl)dipropanoic acid (non-preferred name) | DTXSID30719951 | 3,3'-(Benzylazanediyl)dipropanoic acid | AS-62256 | AKOS027252995 | D89035 | 3,3'-(Benzylaza

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

benzyliminodipropionic acid | N-Benzyl-3, 3'-iminodipropionic Acid | SCHEMBL801660 | 3, 3'-(Benzylazanediyl)dipropanoic acid (non-preferred name) | DTXSID30719951 | 3, 3'-(Benzylazanediyl)dipropanoic acid | AS-62256 | AKOS027252995 | D89035 | 3, 3'-(Benzylaza

Specifications & Purity

≥98%(GC)(T)

Storage

Room temperature

Shipped In

Normal

Purity

≥98%(GC)(T)

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)CN(CCC(=O)O)CCC(=O)O
• IUPAC Name: 3-[benzyl(2-carboxyethyl)amino]propanoic acid
• InChIKey: KSTIKMRBVZTNLX-UHFFFAOYSA-N
• INCHI: 1S/C13H17NO4/c15-12(16)6-8-14(9-7-13(17)18)10-11-4-2-1-3-5-11/h1-5H,6-10H2,(H,15,16)(H,17,18)
• Isomeric SMILES: C1=CC=C(C=C1)CN(CCC(=O)O)CCC(=O)O
• Molecular Weight: 251.28
• Reaxy-Rn: 2854831
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2854831&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Phenylmethylamines

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenylmethylamines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylmethylamines
• Alternative Parents: Benzylamines Aralkylamines Dicarboxylic acids and derivatives Trialkylamines Amino acids Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzylamine - Phenylmethylamine - Aralkylamine - Dicarboxylic acid or derivatives - Amino acid or derivatives - Amino acid - Tertiary aliphatic amine - Tertiary amine - Carboxylic acid derivative - Carboxylic acid - Amine - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organic oxygen compound - Organic nitrogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylmethylamines. These are compounds containing a phenylmethtylamine moiety, which consists of a phenyl group substituted by an methanamine.
• 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: Soluble in water
• Melt Point(°C): 159 °C
• Molecular Weight: 251.280 g/mol
• XLogP3: -1.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 8
• Exact Mass: 251.116 Da
• Monoisotopic Mass: 251.116 Da
• Topological Polar Surface Area: 77.800 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 256.000
• 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