3-Amino-3-(4-chlorophenyl)propionic Acid - ≥97%(HPLC) , CAS No.19947-39-8

CAS: 19947-39-8 Cat. No.: A151555 Peso molecular: 199.63 Número EC: 640-876-7

GRADE & PURITY ≥97%(HPLC)

Synonyms

Oprea1_694222 | AB03524 | 3-(4-Chlorophenyl)-beta-alanine | Maybridge1_005009 | 3-AMINO-3-(4-CHLOROPHENYL)PROPANOICACID | EN300-17217 | N-Carbobenzoxy-1,5-diaminopentaneHydrochloride | 3-amino-3-(p-chlorophenyl)propionic acid | 3T-0623 | FT-0614945 | (S)-

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

Oprea1_694222 | AB03524 | 3-(4-Chlorophenyl)-beta-alanine | Maybridge1_005009 | 3-AMINO-3-(4-CHLOROPHENYL)PROPANOICACID | EN300-17217 | N-Carbobenzoxy-1, 5-diaminopentaneHydrochloride | 3-amino-3-(p-chlorophenyl)propionic acid | 3T-0623 | FT-0614945 | (S)-

Especificaciones y pureza

≥97%(HPLC)

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥97%(HPLC)

Nombres e identificadores

• Pubchem Sid: 488189552
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488189552
• Sonrisas canónicas: C1=CC(=CC=C1C(CC(=O)O)N)Cl
• IUPAC Name: 3-amino-3-(4-chlorophenyl)propanoic acid
• InChIKey: BXGDBHAMTMMNTO-UHFFFAOYSA-N
• INCHI: 1S/C9H10ClNO2/c10-7-3-1-6(2-4-7)8(11)5-9(12)13/h1-4,8H,5,11H2,(H,12,13)
• Isómeros SMILES: C1=CC(=CC=C1C(CC(=O)O)N)Cl
• WGK Alemania: 3
• Peso molecular: 199.63
• Reaxy-Rn: 2365902
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2365902&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 Beta amino acids 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
• Direct Parent: Beta amino acids and derivatives
• Alternative Parents: Phenylpropanoic acids Chlorobenzenes Aralkylamines Aryl chlorides Amino acids Monocarboxylic acids and derivatives Carboxylic acids Organochlorides Organic oxides Monoalkylamines Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Beta amino acid or derivatives - 3-phenylpropanoic-acid - Aralkylamine - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Amino acid - Carboxylic acid - Monocarboxylic acid or derivatives - Amine - Organohalogen compound - Organochloride - Primary aliphatic amine - Organonitrogen compound - Organooxygen compound - Primary amine - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Aromatic homomonocyclic compound
• Descripción: 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

Mecanismos de acción

Propiedades químicas y físicas

• Punto de fusión (°C): 223°C(dec.)(lit.)
• Peso molecular: 199.630 g/mol
• XLogP3: -0.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 199.04 Da
• Monoisotopic Mass: 199.04 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