2-(p-Tolyl)ethylamine - ≥97% , CAS No.3261-62-9

CAS: 3261-62-9 Cat. No.: P101999 Peso molecular: 135.21 Número EC: 221-865-2

GRADE & PURITY ≥97%

Synonyms

2-p-tolylethanamine | p-Methylphenethylamine | 2-(4-Methylphenyl)ethanamine | 2-p-Tolyl-ethylamine | 4-Methylphenethylamine | 2-(4-Methylphenyl)Ethan-1-Amine | 2-(p-Tolyl)ethanamine | 2-(p-Tolyl)ethylamine | Benzeneethanamine, 4-methyl- | 2-(4-methylpheny

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Sinónimos

2-p-tolylethanamine | p-Methylphenethylamine | 2-(4-Methylphenyl)ethanamine | 2-p-Tolyl-ethylamine | 4-Methylphenethylamine | 2-(4-Methylphenyl)Ethan-1-Amine | 2-(p-Tolyl)ethanamine | 2-(p-Tolyl)ethylamine | Benzeneethanamine, 4-methyl- | 2-(4-methylpheny

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C, Argon charged

Enviado en

Wet ice

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥97%

Nombres e identificadores

• Pubchem Sid: 504755098
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504755098
• Sonrisas canónicas: CC1=CC=C(C=C1)CCN
• IUPAC Name: 2-(4-methylphenyl)ethanamine
• InChIKey: VKJXAQYPOTYDLO-UHFFFAOYSA-N
• INCHI: 1S/C9H13N/c1-8-2-4-9(5-3-8)6-7-10/h2-5H,6-7,10H2,1H3
• Isómeros SMILES: CC1=CC=C(C=C1)CCN
• WGK Alemania: 3
• Peso molecular: 135.21
• Reaxy-Rn: 2241026
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2241026&ln=

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: Phenethylamines
• Alternative Parents: 2-arylethylamines Toluenes Aralkylamines Organopnictogen compounds Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenethylamine - 2-arylethylamine - Aralkylamine - Toluene - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Primary amine - Organonitrogen compound - Primary aliphatic amine - Amine - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenethylamines. These are compounds containing a phenethylamine moiety, which consists of a phenyl group substituted at the second position by an ethan-1-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

Objetivos asociados (humanos)

CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)

Discover Target: CYP1A2

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

CYP2A6 Tchem Cytochrome P450 2A6 (2861 Activities)

Discover Target: CYP2A6

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

Objetivos asociados (no humanos)

Cyp2a5 Cytochrome P450 2A5 (126 Activities)

Discover Target: Cyp2a5

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

Pseudomonas aeruginosa (123386 Activities)

Explore this target

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

Acinetobacter baumannii (41033 Activities)

Explore this target

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

Taar1 Trace amine-associated receptor 1 (899 Activities)

Discover Target: Taar1

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

Mecanismos de acción

Propiedades químicas y físicas

• Sensibilidad: air sensitive
• Índice de refracción: 1.527
• Punto de inflamación (°F): 195.8 °F
• Punto de inflamación (°C): 90°C
• Punto de ebullición (°C): 214°C
• Peso molecular: 135.210 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 135.105 Da
• Monoisotopic Mass: 135.105 Da
• Topological Polar Surface Area: 26.000 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 82.700
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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

Referencias

1. Jingjing Zhu, Huaqiang Chen, Lan Wang, Engang Fu, Jianping Wu, Qilei Zhang, Lirong Yang, Gang Xu.  (2021)  High-efficient dynamic kinetic resolution of amines with a core-shell hollow mesoporous MIL-101@Pd@ZIF-8 nanocatalyst and lipase.  MICROPOROUS AND MESOPOROUS MATERIALS,      [PMID:] [10.1016/j.micromeso.2021.111490]