4-Borono-Phenylalanine - ≥95% , CAS No.90580-64-6

CAS: 90580-64-6 Cat. No.: B301437 Molecular Weight: 209.01 EC Number: 807-298-9

GRADE & PURITY ≥95%

Synonyms

DL-boronophenylalanine | FT-0617691 | LS-13635 | 4-BORONO-PHENYLALANINE | 2-amino-3-(4-boronophenyl)propanoic acid | B(10) BORONOPHENYLALANINE | Phenylalanine, 4-borono- | FT-0617688 | 4-Borono-DL-phenylalanine | BORONOPHENYLALANINE, (+/-)- | Alanine, 3-(

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

DL-boronophenylalanine | FT-0617691 | LS-13635 | 4-BORONO-PHENYLALANINE | 2-amino-3-(4-boronophenyl)propanoic acid | B(10) BORONOPHENYLALANINE | Phenylalanine, 4-borono- | FT-0617688 | 4-Borono-DL-phenylalanine | BORONOPHENYLALANINE, (+/-)- | Alanine, 3-(

Specifications & Purity

≥95%

Storage

Store at 2-8°C

Shipped In

Wet ice

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

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 504753676
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504753676
• Canonical Smiles: B(C1=CC=C(C=C1)CC(C(=O)O)N)(O)O
• IUPAC Name: 2-amino-3-(4-boronophenyl)propanoic acid
• InChIKey: NFIVJOSXJDORSP-UHFFFAOYSA-N
• INCHI: 1S/C9H12BNO4/c11-8(9(12)13)5-6-1-3-7(4-2-6)10(14)15/h1-4,8,14-15H,5,11H2,(H,12,13)
• Isomeric SMILES: B(C1=CC=C(C=C1)CC(C(=O)O)N)(O)O
• Molecular Weight: 209.01
• Reaxy-Rn: 3141428
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3141428&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 Phenylalanine and derivatives

• 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: Phenylalanine and derivatives
• Alternative Parents: Phenylpropanoic acids Amphetamines and derivatives Alpha amino acids Aralkylamines Boronic acids Amino acids Organic metalloid salts Monocarboxylic acids and derivatives Carboxylic acids Organopnictogen compounds Organoboron compounds Organic oxides Monoalkylamines Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylalanine or derivatives - 3-phenylpropanoic-acid - Alpha-amino acid - Amphetamine or derivatives - Aralkylamine - Monocyclic benzene moiety - Benzenoid - Boronic acid derivative - Amino acid - Boronic acid - Carboxylic acid - Monocarboxylic acid or derivatives - Organic metalloid salt - Organooxygen compound - Organonitrogen compound - Organoboron compound - Amine - Primary aliphatic amine - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Primary amine - Organic salt - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylalanine and derivatives. These are compounds containing phenylalanine or a derivative thereof resulting from reaction of phenylalanine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
• 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)

TIG-1-20 (15 Activities)

Explore this target

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

Associated Targets(non-human)

B16 (5829 Activities)

Explore this target

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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 209.010 g/mol
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 209.086 Da
• Monoisotopic Mass: 209.086 Da
• Topological Polar Surface Area: 104.000 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 216.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

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