α-Methylbenzylamine - Moligand™, ≥98%(GC) , CAS No.618-36-0

CAS: 618-36-0 Cat. No.: S135224 Fórmula: C₈H₁₁N Peso molecular: 121.18 Beilstein Registry Number: 121094 Número EC: 210-545-8

GRADE & PURITY Moligand™, ≥98%(GC)

Synonyms

DL-1-phenethylamine | (-) alpha-methyl-benzylamine | (R)-.alpha.-Methylbenzenemethanamine | .ALPHA.-METHYLBENZENEMETHANAMINE | Ethanamine, 1-phenyl- | HZ9DM6B2MT | l-phenylethylamine | 1-Phenyl-1-ethanamine | EINECS 202-706-6 | 1-Fenylethylamin | (S)-(-)-

Storage

Room temperature,Argon charged

Shipped In

Normal

Descripción general

α-Methylbenzylamine is a nitrogen source that is widely used as a representative substrate to study the chemo-enzymatic kinetic resolution of primary amines.

α-Methylbenzylamine is widely used as a representative substrate to study the chemoenzymatic dynamic kinetic resolution of primary amines. It is also used in the synthesis of o-fluorobenzylamines.

Specifications

Sinónimos

DL-1-phenethylamine | (-) alpha-methyl-benzylamine | (R)-.alpha.-Methylbenzenemethanamine | .ALPHA.-METHYLBENZENEMETHANAMINE | Ethanamine, 1-phenyl- | HZ9DM6B2MT | l-phenylethylamine | 1-Phenyl-1-ethanamine | EINECS 202-706-6 | 1-Fenylethylamin | (S)-(-)-

Especificaciones y pureza

Moligand™, ≥98%(GC)

Condiciones de almacenamiento de almacenamiento

Room temperature,Argon charged

Enviado en

Normal

Grado

Moligand™

Pureza

≥98%(GC)

Nombres e identificadores

Pubchem Sid

508811298

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/508811298

Sonrisas canónicas

CC(C1=CC=CC=C1)N

IUPAC Name

1-phenylethanamine

InChIKey

RQEUFEKYXDPUSK-UHFFFAOYSA-N

INCHI

1S/C8H11N/c1-7(9)8-5-3-2-4-6-8/h2-7H,9H2,1H3

Isómeros SMILES

CC(C1=CC=CC=C1)N

WGK Alemania

1

Peso molecular

121.18

Beilstein

121094

Reaxy-Rn

636127

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=636127&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Clase Organonitrogen compounds
      • Subclass Amines

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Clase: Organonitrogen compounds
• Subclass: Amines
• Intermediate Tree Nodes: Not available
• Direct Parent: Aralkylamines
• Alternative Parents: Benzene and substituted derivatives Organopnictogen compounds Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Aralkylamine - Benzenoid - Monocyclic benzene moiety - Organopnictogen compound - Hydrocarbon derivative - Primary amine - Primary aliphatic amine - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as aralkylamines. These are alkylamines in which the alkyl group is substituted at one carbon atom by an aromatic hydrocarbyl group.
• External Descriptors: phenylethylamine

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

Objetivos asociados (humanos)

PNMT Tchem Phenylethanolamine N-methyltransferase (540 Activities)

Discover Target: PNMT

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Soluble in water at 20°C 4.2 g/L.
• Sensibilidad: air sensitive,Hygroscopic
• Índice de refracción: 1.5240 to 1.5290
• Punto de inflamación (°F): 158 °F
• Punto de inflamación (°C): 69°C
• Punto de ebullición (°C): 185°C
• Punto de fusión (°C): -65 °C
• Peso molecular: 121.180 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 121.089 Da
• Monoisotopic Mass: 121.089 Da
• Topological Polar Surface Area: 26.000 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 74.600
• 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