4-Borono-D-phenylalanine - ≥97%(HPLC) , CAS No.111821-49-9

CAS: 111821-49-9 Cat. No.: B165946 Peso molecular: 209.01 Beilstein Registry Number: 9202600 Número EC: 635-122-9

GRADE & PURITY ≥97%(HPLC)

Synonyms

(R)-2-amino-3-(4-boronophenyl)propanoic acid | AKOS015833708 | (2R)-2-amino-3-(4-boronophenyl)propanoic acid | J-514523 | PD063254 | D-Phenylalanine, 4-borono- | 4-Borono-D-phenylalanine, >=97.0% (HPLC) | AC-31009 | A802419 | SCHEMBL502901 | J-002638 | (2

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Sinónimos

(R)-2-amino-3-(4-boronophenyl)propanoic acid | AKOS015833708 | (2R)-2-amino-3-(4-boronophenyl)propanoic acid | J-514523 | PD063254 | D-Phenylalanine, 4-borono- | 4-Borono-D-phenylalanine, >=97.0% (HPLC) | AC-31009 | A802419 | SCHEMBL502901 | J-002638 | (2

Especificaciones y pureza

≥97%(HPLC)

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C

Enviado en

Wet ice

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Pureza

≥97%(HPLC)

Nombres e identificadores

• Pubchem Sid: 504761105
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504761105
• Sonrisas canónicas: B(C1=CC=C(C=C1)CC(C(=O)O)N)(O)O
• IUPAC Name: (2R)-2-amino-3-(4-boronophenyl)propanoic acid
• InChIKey: NFIVJOSXJDORSP-MRVPVSSYSA-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)/t8-/m1/s1
• Isómeros SMILES: B(C1=CC=C(C=C1)C[C@H](C(=O)O)N)(O)O
• WGK Alemania: 3
• Peso molecular: 209.01
• Beilstein: 9202600
• 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
    • Clase 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
• Clase: 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 D-alpha-amino acids Amphetamines and derivatives 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 - D-alpha-amino acid - Aralkylamine - Monocyclic benzene moiety - Benzenoid - Boronic acid derivative - Amino acid - Boronic acid - Organic metalloid salt - Carboxylic acid - Monocarboxylic acid or derivatives - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organoboron compound - Primary amine - Primary aliphatic amine - Organic salt - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Amine - Aromatic homomonocyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Rotación específica [α]: [α]/D +6.0±1.0°, c = 0.5 in 2% HCl
• Peso molecular: 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: 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

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