DL-3-Methylphenylalanine - ≥95% , CAS No.5472-70-8

CAS: 5472-70-8 Cat. No.: A193874 Formula: C₁₀H₁₃NO₂ Peso molecolare: 179.22

GRADE & PURITY ≥95%

Synonyms

FT-0694659 | EN300-160147 | A823216 | SY106937 | N-(2-AMINOPHENYL)-4-METHYLPHENYLSULFONAMIDE | Benzanil Fast Orange SE | ss-m-Tolyl-a-amino-propionsaure | AM83420 | MFCD01860871 | 2-amino-3-m-tolyl-propionic acid | NSC29447 | NSC-29447 | AB02005 | MFCD052

Storage

Protected from light,Room temperature,Argon charged

Shipped In

Normal

Specifications

Sinonimi

FT-0694659 | EN300-160147 | A823216 | SY106937 | N-(2-AMINOPHENYL)-4-METHYLPHENYLSULFONAMIDE | Benzanil Fast Orange SE | ss-m-Tolyl-a-amino-propionsaure | AM83420 | MFCD01860871 | 2-amino-3-m-tolyl-propionic acid | NSC29447 | NSC-29447 | AB02005 | MFCD052

Specifiche e purezza

≥95%

Condizioni di conservazione di stoccaggio

Protected from light,Room temperature,Argon charged

Spedito in

Normal

Purezza

≥95%

Nomi e identificatori

Pubchem Sid

528764137

Sorrisi canonici

CC1=CC(=CC=C1)CC(C(=O)O)N

IUPAC Name

2-amino-3-(3-methylphenyl)propanoic acid

InChIKey

JZRBSTONIYRNRI-UHFFFAOYSA-N

INCHI

1S/C10H13NO2/c1-7-3-2-4-8(5-7)6-9(11)10(12)13/h2-5,9H,6,11H2,1H3,(H,12,13)

Isomeri SMILES

CC1=CC(=CC=C1)CC(C(=O)O)N

Peso molecolare

179.22

Reaxy-Rn

3091611

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3091611&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 Phenylalanine and derivatives

• 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: Phenylalanine and derivatives
• Alternative Parents: Phenylpropanoic acids Amphetamines and derivatives Alpha amino acids Toluenes Aralkylamines Amino acids Monocarboxylic acids and derivatives Carboxylic acids Organopnictogen compounds Organic oxides Monoalkylamines Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylalanine or derivatives - 3-phenylpropanoic-acid - Alpha-amino acid - Amphetamine or derivatives - 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 - Organopnictogen compound - Organic oxygen compound - Amine - Aromatic homomonocyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as phenylalanine and derivatives. These are compounds containing phenylalanine or a derivative thereof resulting from reaction of phenylalanine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
• 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

Proprietà chimiche e fisiche

• Peso molecolare: 179.220 g/mol
• XLogP3: -1.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 179.095 Da
• Monoisotopic Mass: 179.095 Da
• Topological Polar Surface Area: 63.300 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 182.000
• 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