Methyl 4-bromo-L-phenylalaninate, HCl - ≥97% , CAS No.99359-32-7

CAS: 99359-32-7 Cat. No.: M188952 Peso molecular: 294.6 Número EC: 155-287-6

GRADE & PURITY ≥97%

Synonyms

H-Phe(4-Br)-Ome.HCl

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

H-Phe(4-Br)-Ome.HCl

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥97%

Nombres e identificadores

• Pubchem Sid: 488200642
• Sonrisas canónicas: COC(=O)C(CC1=CC=C(C=C1)Br)N.Cl
• IUPAC Name: methyl (2S)-2-amino-3-(4-bromophenyl)propanoate;hydrochloride
• InChIKey: MCYQWPUGHHRKME-FVGYRXGTSA-N
• INCHI: 1S/C10H12BrNO2.ClH/c1-14-10(13)9(12)6-7-2-4-8(11)5-3-7;/h2-5,9H,6,12H2,1H3;1H/t9-;/m0./s1
• Isómeros SMILES: COC(=O)[C@H](CC1=CC=C(C=C1)Br)N.Cl
• Peso molecular: 294.6
• Reaxy-Rn: 15524207
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=15524207&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: Alpha amino acid esters Amphetamines and derivatives Fatty acid esters Bromobenzenes Aralkylamines Aryl bromides Methyl esters Monocarboxylic acids and derivatives Organobromides Organic oxides Monoalkylamines Hydrochlorides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylalanine or derivatives - Alpha-amino acid ester - Amphetamine or derivatives - Bromobenzene - Fatty acid ester - Halobenzene - Aralkylamine - Fatty acyl - Benzenoid - Aryl bromide - Aryl halide - Monocyclic benzene moiety - Methyl ester - Carboxylic acid ester - Monocarboxylic acid or derivatives - Organic oxide - Organohalogen compound - Primary aliphatic amine - Organic oxygen compound - Amine - Organobromide - Carbonyl group - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Primary amine - Hydrochloride - Hydrocarbon derivative - 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

• Peso molecular: 294.570 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 292.982 Da
• Monoisotopic Mass: 292.982 Da
• Topological Polar Surface Area: 52.300 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 191.000
• 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: 2

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