2-Amino-2-(4-methylphenyl)acetic acid - ≥98% , CAS No.13227-01-5

CAS: 13227-01-5 Cat. No.: A181169 Molecular Weight: 165.2 EC Number: 676-265-7

GRADE & PURITY ≥98%

Synonyms

2-Amino-2-(p-tolyl)aceticacid | EN300-70125 | SCHEMBL5300400 | MFCD00665357 | DL-4-Methylphenylglycine | BENZENEACETIC ACID, ALPHA-AMINO-4-METHYL- | Z317024662 | 2-Amino-2-(p-tolyl)acetic acid | DTXSID70408892 | amino(4-methylphenyl)acetic acid | BBL02217

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

2-Amino-2-(p-tolyl)aceticacid | EN300-70125 | SCHEMBL5300400 | MFCD00665357 | DL-4-Methylphenylglycine | BENZENEACETIC ACID, ALPHA-AMINO-4-METHYL- | Z317024662 | 2-Amino-2-(p-tolyl)acetic acid | DTXSID70408892 | amino(4-methylphenyl)acetic acid | BBL02217

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488195118
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488195118
• Canonical Smiles: CC1=CC=C(C=C1)C(C(=O)O)N
• IUPAC Name: 2-amino-2-(4-methylphenyl)acetic acid
• InChIKey: RZRRCPHBUKHOEY-UHFFFAOYSA-N
• INCHI: 1S/C9H11NO2/c1-6-2-4-7(5-3-6)8(10)9(11)12/h2-5,8H,10H2,1H3,(H,11,12)
• Isomeric SMILES: CC1=CC=C(C=C1)C(C(=O)O)N
• Molecular Weight: 165.2
• Reaxy-Rn: 2804086
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2804086&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 Alpha amino acids

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: 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 acids
• Alternative Parents: Toluenes Aralkylamines Amino acids Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Monoalkylamines Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alpha-amino acid - Aralkylamine - Toluene - Monocyclic benzene moiety - Benzenoid - Amino acid - Carboxylic acid - Monocarboxylic acid or derivatives - Organic nitrogen compound - Primary amine - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Primary aliphatic amine - Organic oxide - Carbonyl group - Organic oxygen compound - Amine - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon).
• 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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 165.190 g/mol
• XLogP3: -1.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 165.079 Da
• Monoisotopic Mass: 165.079 Da
• Topological Polar Surface Area: 63.300 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 162.000
• 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