(S)-alpha-Methyl-4-Iodophenylalanine - ≥95% , CAS No.1215092-16-2

CAS: 1215092-16-2 Cat. No.: S1259171 PubChem CID: 51340700

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: CC(CC1=CC=C(C=C1)I)(C(=O)O)N
• IUPAC Name: (2S)-2-amino-3-(4-iodophenyl)-2-methylpropanoic acid
• InChIKey: YNCJAZPOXKKAMD-JTQLQIEISA-N
• INCHI: 1S/C10H12INO2/c1-10(12,9(13)14)6-7-2-4-8(11)5-3-7/h2-5H,6,12H2,1H3,(H,13,14)/t10-/m0/s1
• Isómeros SMILES: C[C@](CC1=CC=C(C=C1)I)(C(=O)O)N
• CAS alternativo: 1215092-16-2
• PubChem CID: 51340700

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Phenethylamines

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Phenethylamines
• Intermediate Tree Nodes: Not available
• Direct Parent: Amphetamines and derivatives
• Alternative Parents: Alpha amino acids and derivatives Phenylpropanes Methyl-branched fatty acids Iodobenzenes Halogenated fatty acids Vinyl iodides Monocarboxylic acids and derivatives Iodoalkenes Carboxylic acids Organopnictogen compounds Organooxygen compounds Organoiodides Organic oxides Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Amphetamine or derivatives - Alpha-amino acid or derivatives - Phenylpropane - Methyl-branched fatty acid - Iodobenzene - Halogenated fatty acid - Halobenzene - Branched fatty acid - Fatty acyl - Iodoalkene - Haloalkene - Vinyl iodide - Vinyl halide - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organoiodide - Organohalogen compound - Primary aliphatic amine - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as amphetamines and derivatives. These are organic compounds containing or derived from 1-phenylpropan-2-amine.
• 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

• Peso molecular: 305.110 g/mol
• XLogP3: -0.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 304.991 Da
• Monoisotopic Mass: 304.991 Da
• Topological Polar Surface Area: 63.300 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 214.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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