acido 3-ammino-3-(3-bromofenil)propionico - ≥98% (HPLC) , CAS No.117391-50-1

CAS: 117391-50-1 Cat. No.: A138068 Formula: C₉H₁₀BrNO₂ Peso molecolare: 244.09 Numero EC: 837-014-9

GRADE & PURITY ≥98%(HPLC)

Synonyms

FLUORESCEIN [WHO-DD] | Phenylthiophosphonate de O-ethyle et O-4-nitrophenyle [French] | dl-3-amino-3-(3-bromophenyl)propionic acid | DL-3-Amino-3-(3-Bromo-phenyl)propionic acid | dl-3-amino-3-(3-bromo-phenyl)-propionic acid | Oprea1_639320 | 3-amino-3-(3-

Storage

Room temperature

Shipped In

Normale

Specifications

Sinonimi

FLUORESCEIN [WHO-DD] | Phenylthiophosphonate de O-ethyle et O-4-nitrophenyle [French] | dl-3-amino-3-(3-bromophenyl)propionic acid | DL-3-Amino-3-(3-Bromo-phenyl)propionic acid | dl-3-amino-3-(3-bromo-phenyl)-propionic acid | Oprea1_639320 | 3-amino-3-(3-

Specifiche e purezza

≥98% (HPLC)

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

Normale

Purezza

≥98%(HPLC)

Nomi e identificatori

Pubchem Sid

488190647

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488190647

Sorrisi canonici

C1=CC(=CC(=C1)Br)C(CC(=O)O)N

IUPAC Name

3-amino-3-(3-bromophenyl)propanoic acid

InChIKey

RLYAXKJHJUXZOT-UHFFFAOYSA-N

INCHI

1S/C9H10BrNO2/c10-7-3-1-2-6(4-7)8(11)5-9(12)13/h1-4,8H,5,11H2,(H,12,13)

Isomeri SMILES

C1=CC(=CC(=C1)Br)C(CC(=O)O)N

WGK Germania

3

Peso molecolare

244.09

Reaxy-Rn

5933976

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=5933976&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Classe Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Beta amino acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Classe: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives
• Direct Parent: Beta amino acids and derivatives
• Alternative Parents: Phenylpropanoic acids Bromobenzenes Aralkylamines Aryl bromides Amino acids Monocarboxylic acids and derivatives Carboxylic acids Organopnictogen compounds Organobromides Organic oxides Monoalkylamines Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Beta amino acid or derivatives - 3-phenylpropanoic-acid - Bromobenzene - Halobenzene - Aralkylamine - Aryl bromide - Benzenoid - Aryl halide - Monocyclic benzene moiety - Amino acid - Carboxylic acid - Monocarboxylic acid or derivatives - Organopnictogen compound - Organobromide - Organohalogen compound - Organonitrogen compound - Primary aliphatic amine - Organooxygen compound - Carbonyl group - Amine - Organic nitrogen compound - Organic oxygen compound - Primary amine - Hydrocarbon derivative - Organic oxide - Aromatic homomonocyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom.
• 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

Proprietà chimiche e fisiche

• Punto di fusione (°C): 226 °C
• Peso molecolare: 244.080 g/mol
• XLogP3: -1.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 242.989 Da
• Monoisotopic Mass: 242.989 Da
• Topological Polar Surface Area: 63.300 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 186.000
• 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