β-Methylphenethylamine - Moligand™, ≥99% , Agonist of TA 1 receptor, CAS No.582-22-9, Agonist of TA 1 receptor

CAS: 582-22-9 Cat. No.: M474350 Peso molecular: 135.21 Número EC: 209-479-2

GRADE & PURITY Moligand™, ≥99%

Synonyms

.beta.-Methylphenethylamine | 1-Propanamine, 2-phenyl- | AKOS016040167 | SCHEMBL2107 | (+/-)-.BETA.-METHYLPHENETHYLAMINE | WLN: Z1Y1&R | Phenethylamine, .beta.-methyl- | FT-0622924 | beta-Methylphenethylamine, 99% | (R)-2-(2,4-Dichlorophenoxy)propanoicaci

Storage

Room temperature

Descripción general

β-Methylphenethylamine is considered to be a positional isomer of amphetamine.β-Methylphenethylamine was used for molecular imprinting and to study the space filling models depicting minimized structures for each enantiomer.

Specifications

Sinónimos

.beta.-Methylphenethylamine | 1-Propanamine, 2-phenyl- | AKOS016040167 | SCHEMBL2107 | (+/-)-.BETA.-METHYLPHENETHYLAMINE | WLN: Z1Y1&R | Phenethylamine, .beta.-methyl- | FT-0622924 | beta-Methylphenethylamine, 99% | (R)-2-(2, 4-Dichlorophenoxy)propanoicaci

Especificaciones y pureza

Moligand™, ≥99%

Condiciones de almacenamiento de almacenamiento

Room temperature

Grado

Moligand™

Tipo de acción

AGONIST

Mecanismo de acción

Agonist of TA 1 receptor

Pureza

≥99%

Nombres e identificadores

• Sonrisas canónicas: CC(CN)C1=CC=CC=C1
• IUPAC Name: 2-phenylpropan-1-amine
• InChIKey: AXORVIZLPOGIRG-UHFFFAOYSA-N
• INCHI: 1S/C9H13N/c1-8(7-10)9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3
• Isómeros SMILES: CC(CN)C1=CC=CC=C1
• Peso molecular: 135.21
• Reaxy-Rn: 1099624
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1099624&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Phenylpropylamines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpropylamines
• Alternative Parents: Aralkylamines Organopnictogen compounds Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylpropylamine - Aralkylamine - 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 phenylpropylamines. These are compounds containing a phenylpropylamine moiety, which consists of a phenyl group substituted at the third carbon by an propan-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)

TAAR1 Tclin Trace amine-associated receptor 1 (0 Activities)

Discover Target: TAAR1

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

Objetivos asociados (no humanos)

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

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

Mecanismos de acción

Propiedades químicas y físicas

• Índice de refracción: 1.524 (lit.)
• Punto de ebullición (°C): 80 °C/10 mmHg (lit.)
• Peso molecular: 135.210 g/mol
• XLogP3: 2.200
• 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: 84.700
• 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