ETHYL 3-TOLUIDINOACETATE , CAS No.21911-66-0

CAS: 21911-66-0 Cat. No.: E168664 Formule: C₁₁H₁₅NO₂ Poids moléculaire: 193.248

Synonyms

Ethyl2-(m-tolylamino)acetate | MFCD00461414 | DTXSID80307201 | Ethyl 2-(m-tolylamino)acetate | LS-01407 | ethyl [(3-methylphenyl)amino]acetate | SCHEMBL8168563 | m-Tolylaminoacetic acid ethyl ester | m-Tolylamino-acetic acid ethyl ester | N-[3-Methylpheny

Storage

Room temperature

Shipped In

Normal

Specifications

Synonymes

Ethyl2-(m-tolylamino)acetate | MFCD00461414 | DTXSID80307201 | Ethyl 2-(m-tolylamino)acetate | LS-01407 | ethyl [(3-methylphenyl)amino]acetate | SCHEMBL8168563 | m-Tolylaminoacetic acid ethyl ester | m-Tolylamino-acetic acid ethyl ester | N-[3-Methylpheny

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Noms et identifiants

Sourires canoniques

CCOC(=O)CNC1=CC=CC(=C1)C

IUPAC Name

ethyl 2-(3-methylanilino)acetate

InChIKey

JZCIUMVCWIEEQX-UHFFFAOYSA-N

INCHI

1S/C11H15NO2/c1-3-14-11(13)8-12-10-6-4-5-9(2)7-10/h4-7,12H,3,8H2,1-2H3

Isomères SMILES

CCOC(=O)CNC1=CC=CC(=C1)C

Poids moléculaire

193.248

Reaxy-Rn

2694317

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2694317&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 Alpha amino acids and derivatives
            • Level7 Alpha amino acid esters

• 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 - Alpha amino acids and derivatives
• Direct Parent: Alpha amino acid esters
• Alternative Parents: Phenylalkylamines Aniline and substituted anilines Aminotoluenes Secondary alkylarylamines Carboxylic acid esters Monocarboxylic acids and derivatives Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alpha-amino acid ester - Aminotoluene - Phenylalkylamine - Aniline or substituted anilines - Secondary aliphatic/aromatic amine - Toluene - Monocyclic benzene moiety - Benzenoid - Carboxylic acid ester - Secondary amine - Monocarboxylic acid or derivatives - Organic oxide - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Carbonyl group - Organic oxygen compound - Amine - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids.
• 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

Propriétés chimiques et physiques

• Poids moléculaire: 193.240 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 193.11 Da
• Monoisotopic Mass: 193.11 Da
• Topological Polar Surface Area: 38.300 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 182.000
• 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