3-Amino-3-(4-isopropylphenyl)propionic acid - ≥97% , CAS No.117391-53-4

CAS: 117391-53-4 Cat. No.: A189895 Peso molecular: 207.27

GRADE & PURITY ≥97%

Synonyms

AKOS016045550 | XRDCVKSGZNDEDT-UHFFFAOYSA-N | AB35818 | 3-amino-3-(4-propan-2-ylphenyl)propanoic acid | Z57465998 | 3-(4-Isopropylphenyl)-beta-alanine | 3-Amino-3-(4-isopropylphenyl)propionic acid | 3-Amino-3-(4-isopropylphenyl)-propionic acid | 3-Amino-3

Storage

Protected from light,Room temperature,Argon charged

Shipped In

Normal

Specifications

Sinónimos

AKOS016045550 | XRDCVKSGZNDEDT-UHFFFAOYSA-N | AB35818 | 3-amino-3-(4-propan-2-ylphenyl)propanoic acid | Z57465998 | 3-(4-Isopropylphenyl)-beta-alanine | 3-Amino-3-(4-isopropylphenyl)propionic acid | 3-Amino-3-(4-isopropylphenyl)-propionic acid | 3-Amino-3

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Protected from light, Room temperature, Argon charged

Enviado en

Normal

Pureza

≥97%

Nombres e identificadores

• Pubchem Sid: 488193388
• Sonrisas canónicas: CC(C)C1=CC=C(C=C1)C(CC(=O)O)N
• IUPAC Name: 3-amino-3-(4-propan-2-ylphenyl)propanoic acid
• InChIKey: XRDCVKSGZNDEDT-UHFFFAOYSA-N
• INCHI: 1S/C12H17NO2/c1-8(2)9-3-5-10(6-4-9)11(13)7-12(14)15/h3-6,8,11H,7,13H2,1-2H3,(H,14,15)
• Isómeros SMILES: CC(C)C1=CC=C(C=C1)C(CC(=O)O)N
• Peso molecular: 207.27
• Reaxy-Rn: 5932774
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=5932774&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 Monocyclic monoterpenoids Aromatic monoterpenoids Phenylpropanes Cumenes Aralkylamines Amino acids Monocarboxylic acids and derivatives Carboxylic acids Organopnictogen compounds Organic oxides Monoalkylamines Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Beta amino acid or derivatives - 3-phenylpropanoic-acid - P-cymene - Aromatic monoterpenoid - Monocyclic monoterpenoid - Monoterpenoid - Cumene - Phenylpropane - Aralkylamine - Monocyclic benzene moiety - Benzenoid - Amino acid - Carboxylic acid - Monocarboxylic acid or derivatives - Amine - Organonitrogen compound - Organooxygen compound - Primary aliphatic amine - Primary amine - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organopnictogen compound - 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

Propiedades químicas y físicas

• Sensibilidad: light sensitive
• Peso molecular: 207.270 g/mol
• XLogP3: -0.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 207.126 Da
• Monoisotopic Mass: 207.126 Da
• Topological Polar Surface Area: 63.300 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 208.000
• 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