L-Abrine - ≥98%(HPLC) , CAS No.526-31-8

CAS: 526-31-8 Cat. No.: S161197 Peso molecular: 218.26 Beilstein Registry Number: 86638 Número EC: 208-388-5

GRADE & PURITY ≥98%(HPLC)

Synonyms

AM9355 | MFCD00005645 | NCI60_004285 | L-Abrine, 99% | PB17033 | L-Abrine | SCHEMBL18778 | E9M | C02983 | N-a-Methyl-L-tryptophan | N-Metil-L-triptofano | s5828 | N-Methyl-L-tryptophan | AC-34880 | Benzeneethanol, beta-[2-(dimethylamino)propyl]-alpha-ethy

Storage

Room temperature

Shipped In

Normal

Descripción general

Biochemical effects:
Indole amino acids that exhibit free radical scavenging and antioxidant properties in vitro.

Specifications

Sinónimos

AM9355 | MFCD00005645 | NCI60_004285 | L-Abrine, 99% | PB17033 | L-Abrine | SCHEMBL18778 | E9M | C02983 | N-a-Methyl-L-tryptophan | N-Metil-L-triptofano | s5828 | N-Methyl-L-tryptophan | AC-34880 | Benzeneethanol, beta-[2-(dimethylamino)propyl]-alpha-ethy

Especificaciones y pureza

≥98%(HPLC)

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%(HPLC)

Nombres e identificadores

• Pubchem Sid: 488188317
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488188317
• Sonrisas canónicas: CNC(CC1=CNC2=CC=CC=C21)C(=O)O
• IUPAC Name: (2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoic acid
• InChIKey: CZCIKBSVHDNIDH-NSHDSACASA-N
• INCHI: 1S/C12H14N2O2/c1-13-11(12(15)16)6-8-7-14-10-5-3-2-4-9(8)10/h2-5,7,11,13-14H,6H2,1H3,(H,15,16)/t11-/m0/s1
• Isómeros SMILES: CN[C@@H](CC1=CNC2=CC=CC=C21)C(=O)O
• WGK Alemania: 3
• Peso molecular: 218.26
• Beilstein: 86638
• Reaxy-Rn: 86640
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=86640&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Clase 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
              • Level8 L-alpha-amino acids

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Clase: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives - Alpha amino acids
• Direct Parent: L-alpha-amino acids
• Alternative Parents: 3-alkylindoles Aralkylamines Substituted pyrroles Benzenoids Heteroaromatic compounds Amino acids Monocarboxylic acids and derivatives Dialkylamines Carboxylic acids Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 3-alkylindole - L-alpha-amino acid - Indole - Indole or derivatives - Aralkylamine - Substituted pyrrole - Benzenoid - Heteroaromatic compound - Pyrrole - Amino acid - Azacycle - Organoheterocyclic compound - Carboxylic acid - Secondary aliphatic amine - Monocarboxylic acid or derivatives - Secondary amine - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organic oxide - Organopnictogen compound - Amine - Organic oxygen compound - Carbonyl group - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as l-alpha-amino acids. These are alpha amino acids which have the L-configuration of the alpha-carbon atom.
• External Descriptors: N-methyl-L-alpha-amino acid - L-tryptophan derivative

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

Objetivos asociados (humanos)

KDM4E Tchem Lysine-specific demethylase 4D-like (40243 Activities)

Discover Target: KDM4E

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

SLCO1B1 Tchem Solute carrier organic anion transporter family member 1B1 (2672 Activities)

Discover Target: SLCO1B1

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

SLCO1B3 Tchem Solute carrier organic anion transporter family member 1B3 (2517 Activities)

Discover Target: SLCO1B3

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

Objetivos asociados (no humanos)

ftmPT1 Brevianamide F prenyltransferase (40 Activities)

Discover Target: ftmPT1

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

Slc16a10 Monocarboxylate transporter 10 (73 Activities)

Discover Target: Slc16a10

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

Mecanismos de acción

Propiedades químicas y físicas

• Rotación específica [α]: [α]20/D +65°, c = 1 in 0.5 M NaOH
• Punto de fusión (°C): >300 °C
• Peso molecular: 218.250 g/mol
• XLogP3: -0.500
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 218.106 Da
• Monoisotopic Mass: 218.106 Da
• Topological Polar Surface Area: 65.099 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 257.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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

Referencias

1. Fumin Xue, Xinyue Yuan, Fengying Wu, Jingling Liu, Yan Cheng.  (2025)  A novel L-abrine salt with enhanced solubility and antioxidant activity.  JOURNAL OF MOLECULAR STRUCTURE,      [PMID:] [10.1016/j.molstruc.2025.143294]