HBED - Moligand™, ≥99% , CAS No.35998-29-9

CAS: 35998-29-9 Cat. No.: N693971 Molecular Weight: 388.41

GRADE & PURITY Moligand™, ≥99%

Synonyms

CHELII | CHEL II | CHEL-II | 2,2'-(Ethane-1,2-diylbis((2-hydroxybenzyl)azanediyl))diacetic acid | N，N'-Bis(o-hydroxybenzyl)ethylenediamine-N，N'-diacetate

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

CHELII | CHEL II | CHEL-II | 2, 2'-(Ethane-1, 2-diylbis((2-hydroxybenzyl)azanediyl))diacetic acid | N，N'-Bis(o-hydroxybenzyl)ethylenediamine-N，N'-diacetate

Specifications & Purity

Moligand™, ≥99%

Biochemical and Physiological Mechanisms

HBED is a potent iron chelator. HBED can be used to study transfusional iron overload.

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Moligand™

Action Type

INHIBITOR

Purity

≥99%

Names and Identifiers

• Pubchem Sid: 528764788
• Canonical Smiles: C1=CC=C(C(=C1)CN(CCN(CC2=CC=CC=C2O)CC(=O)O)CC(=O)O)O
• IUPAC Name: 2-[2-[carboxymethyl-[(2-hydroxyphenyl)methyl]amino]ethyl-[(2-hydroxyphenyl)methyl]amino]acetic acid
• InChIKey: GRUVVLWKPGIYEG-UHFFFAOYSA-N
• INCHI: 1S/C20H24N2O6/c23-17-7-3-1-5-15(17)11-21(13-19(25)26)9-10-22(14-20(27)28)12-16-6-2-4-8-18(16)24/h1-8,23-24H,9-14H2,(H,25,26)(H,27,28)
• Isomeric SMILES: C1=CC=C(C(=C1)CN(CCN(CC2=CC=CC=C2O)CC(=O)O)CC(=O)O)O
• Alternate CAS: 35998-29-9
• MeSH Entry Terms: HBED;N,N'-bis(2-hydroxybenzyl)ethylenediamine diacetic acid;N,N'-bis(2-hydroxybenzyl)ethylenediamine-N,N'-diacetic acid
• Molecular Weight: 388.41
• Reaxy-Rn: 3040730
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3040730&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 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids 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 - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Aralkylamine - Monocyclic benzene moiety - Dicarboxylic acid or derivatives - Benzenoid - Amino acid - Tertiary aliphatic amine - Tertiary amine - Carboxylic acid - Organooxygen compound - Organonitrogen compound - Organic oxide - Organic nitrogen compound - Carbonyl group - Organopnictogen compound - Organic oxygen compound - Amine - Hydrocarbon derivative - 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

Associated Targets(Human)

Homo sapiens (32628 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

Mus musculus (284745 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 388.400 g/mol
• XLogP3: -2.800
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 11
• Exact Mass: 388.163 Da
• Monoisotopic Mass: 388.163 Da
• Topological Polar Surface Area: 122.000 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 459.000
• 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