3-Amino-3-(4-fluorophenyl)propionic acid - ≥98%(T) , CAS No.325-89-3

CAS: 325-89-3 Cat. No.: A138673 Summenformel: FC₆H₄CH(NH₂)CH₂CO₂H Molekulargewicht: 183.18 EG-Nummer: 671-537-1

GRADE & PURITY ≥98%(T)

Synonyms

A917874 | STK391433 | 3-(4-Fluorophenyl)-beta-alanine # | SY064269 | 3-Amino-3-(4-fluorophenyl)propionic acid | 3-Amino-3-(4-fluoro-phenyl)-propionic acid | 3-(p-fluorophenyl)-dl-beta-alanine | AC-23771 | FT-0630235 | 3-Amino-3-(4-fluorophenyl)propionic a

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyme

A917874 | STK391433 | 3-(4-Fluorophenyl)-beta-alanine # | SY064269 | 3-Amino-3-(4-fluorophenyl)propionic acid | 3-Amino-3-(4-fluoro-phenyl)-propionic acid | 3-(p-fluorophenyl)-dl-beta-alanine | AC-23771 | FT-0630235 | 3-Amino-3-(4-fluorophenyl)propionic a

Spezifikationen & Reinheit

≥98%(T)

Storage

Store at 2-8°C

Verschickt in

Wet ice

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Reinheit

≥98%(T)

Namen und Kennungen

Pubchem Sid

504759342

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504759342

Kanonisches Lächeln

C1=CC(=CC=C1C(CC(=O)O)N)F

IUPAC Name

3-amino-3-(4-fluorophenyl)propanoic acid

InChIKey

CPGFMWPQXUXQRX-UHFFFAOYSA-N

INCHI

1S/C9H10FNO2/c10-7-3-1-6(2-4-7)8(11)5-9(12)13/h1-4,8H,5,11H2,(H,12,13)

Isomere SMILES

C1=CC(=CC=C1C(CC(=O)O)N)F

WGK Deutschland

3

Molekulargewicht

183.18

Reaxy-Rn

3258498

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3258498&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Klasse Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Ebene5 Amino acids and derivatives
          • Ebene6 Beta amino acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Klasse: 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 Fluorobenzenes Aralkylamines Aryl fluorides Amino acids Monocarboxylic acids and derivatives Carboxylic acids Organopnictogen compounds Organofluorides Organic oxides Monoalkylamines Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Beta amino acid or derivatives - 3-phenylpropanoic-acid - Aralkylamine - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Amino acid - Carboxylic acid - Monocarboxylic acid or derivatives - Amine - Organofluoride - Organohalogen compound - Organonitrogen compound - Primary aliphatic amine - Organooxygen compound - Primary amine - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic homomonocyclic compound
• Beschreibung: 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

Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Schmelzpunkt (°C): 216°C(dec.)(lit.)
• Molekulargewicht: 183.180 g/mol
• XLogP3: -1.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 183.07 Da
• Monoisotopic Mass: 183.07 Da
• Topological Polar Surface Area: 63.300 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 178.000
• 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