Methyl 3-(phenylamino)propanoate - ≥98% , CAS No.21911-84-2

CAS: 21911-84-2 Cat. No.: M192083 Peso molecular: 179.22

GRADE & PURITY ≥98%

Synonyms

AM20050361 | Methyl 3-(phenylamino)propionate | FT-0651093 | N-(2-methoxycarbonylethyl)aniline | SCHEMBL505867 | MFCD00089334 | AB00632434-04 | N-[2-(methoxycarbonyl)ethyl]aniline | NSC-144467 | BBL009803 | DTXSID10176326 | STK293192 | EINECS 244-656-8 |

Storage

Store at 2-8°C,Protected from light

Shipped In

Wet ice

Specifications

Sinónimos

AM20050361 | Methyl 3-(phenylamino)propionate | FT-0651093 | N-(2-methoxycarbonylethyl)aniline | SCHEMBL505867 | MFCD00089334 | AB00632434-04 | N-[2-(methoxycarbonyl)ethyl]aniline | NSC-144467 | BBL009803 | DTXSID10176326 | STK293192 | EINECS 244-656-8 |

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C, Protected from light

Enviado en

Wet ice

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: COC(=O)CCNC1=CC=CC=C1
• IUPAC Name: methyl 3-anilinopropanoate
• InChIKey: TWAMXXLZDQNMCF-UHFFFAOYSA-N
• INCHI: 1S/C10H13NO2/c1-13-10(12)7-8-11-9-5-3-2-4-6-9/h2-6,11H,7-8H2,1H3
• Isómeros SMILES: COC(=O)CCNC1=CC=CC=C1
• Peso molecular: 179.22
• Reaxy-Rn: 2212287
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2212287&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: Phenylalkylamines Aniline and substituted anilines Secondary alkylarylamines Methyl esters Monocarboxylic acids and derivatives Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Beta amino acid or derivatives - Phenylalkylamine - Aniline or substituted anilines - Secondary aliphatic/aromatic amine - Monocyclic benzene moiety - Benzenoid - Methyl ester - Carboxylic acid ester - Monocarboxylic acid or derivatives - Secondary amine - Organic oxide - Organooxygen compound - Organonitrogen compound - Amine - Organopnictogen compound - Carbonyl group - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - 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

Propiedades químicas y físicas

• Sensibilidad: Light sensitive；Heat sensitive
• Punto de fusión (°C): 37.6-38.3 °C
• Peso molecular: 179.220 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 179.095 Da
• Monoisotopic Mass: 179.095 Da
• Topological Polar Surface Area: 38.300 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 153.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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