LY134046 - Moligand™ , Inhibitor of Phenylethanolamine N-methyltransferase, CAS No.71274-97-0, Inhibitor of Phenylethanolamine N-methyltransferase

CAS: 71274-97-0 Cat. No.: L611632 PubChem CID: 121938

GRADE & PURITY Moligand™

Synonyms

8,9-Dichloro-2,3,4,5-tetrahydro-1H-2-benzazepine;hydrochloride | UNII-2K2UE2I8AY | 8,9-Dichloro-2,3,4,5-tetrahydro-1H-2-benzazepine hydrochloride | tetrahydrobenzazepine (THBA) deriv. | DTXSID60991581 | BDBM14061 | SKF-81981 | DB04273 | 8,9-dichloro-2,3,4

Storage

Room temperature

Specifications

Sinónimos

8,9-Dichloro-2,3,4,5-tetrahydro-1H-2-benzazepine;hydrochloride | UNII-2K2UE2I8AY | 8,9-Dichloro-2,3,4,5-tetrahydro-1H-2-benzazepine hydrochloride | tetrahydrobenzazepine (THBA) deriv. | DTXSID60991581 | BDBM14061 | SKF-81981 | DB04273 | 8,9-dichloro-2,3,4

Especificações e pureza

Moligand™

Condições de armazenamento de armazenamento

Room temperature

Grau

Moligand™

Tipo de ação

INHIBITOR

Mecanismo de ação

Inhibitor of Phenylethanolamine N-methyltransferase

Nomes e identificadores

• Sorrisos canónicos: Clc1ccc2c(c1Cl)CNCCC2
• IUPAC Name: 8,9-dichloro-2,3,4,5-tetrahydro-1H-2-benzazepine
• InChIKey: IADAQXMUWITWNG-UHFFFAOYSA-N
• INCHI: 1S/C10H11Cl2N/c11-9-4-3-7-2-1-5-13-6-8(7)10(9)12/h3-4,13H,1-2,5-6H2
• SMILES isoméricas: C1CC2=C(CNC1)C(=C(C=C2)Cl)Cl
• PubChem CID: 121938

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Benzazepines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Benzazepines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzazepines
• Alternative Parents: Azepines Aralkylamines Benzenoids Aryl chlorides Dialkylamines Azacyclic compounds Organopnictogen compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzazepine - Azepine - Aralkylamine - Benzenoid - Aryl halide - Aryl chloride - Azacycle - Secondary amine - Secondary aliphatic amine - Organonitrogen compound - Organochloride - Organohalogen compound - Organic nitrogen compound - Amine - Hydrocarbon derivative - Organopnictogen compound - Aromatic heteropolycyclic compound
• Descrição: This compound belongs to the class of organic compounds known as benzazepines. These are organic compounds containing a benzene ring fused to an azepine ring (unsaturated seven-membered heterocycle with one nitrogen atom replacing a 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

Alvos associados (humanos)

PNMT Tchem Phenylethanolamine N-methyltransferase (3 Activities)

Discover Target: PNMT

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

ADRA2A Tclin Alpha-2a adrenergic receptor (9450 Activities)

Discover Target: ADRA2A

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

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 ação

Propriedades químicas e físicas

• Peso molecular: 216.100 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 215.027 Da
• Monoisotopic Mass: 215.027 Da
• Topological Polar Surface Area: 12.000 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 174.000
• 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

Perguntas frequentes

What is Moligand??

Moligand? is one of Aladdin Scientific's premium product lines, formulated for high-purity applications across multiple workflows. Compared to standard grades in the same workflow, Moligand? products typically offer tighter specifications, more rigorous QC, and stronger lot-to-lot consistency.

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 71274-97-0. InChIKey IADAQXMUWITWNG-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.