1-benzyl-1,2,3,6-tetrahydropyridine - ≥97% , CAS No.40240-12-8

CAS: 40240-12-8 Cat. No.: B176402 Peso molecular: 173.25 Número EC: 630-966-4

GRADE & PURITY ≥97%

Synonyms

1-Benzyl-1,2,3,6-tetrahydropyridine-4-D | BDBM50361747 | 1 -benzyl-1,2,3,6-tetrahydropyridine | AB6330 | AM803852 | PD139865 | EN300-93035 | DS-6548 | 1-benzyl-3,6-dihydro-2H-pyridine | MFCD11501660 | 1-benzyl-1,2,5,6-tetrahydropyridine | A848784 | N-Benz

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

1-Benzyl-1, 2, 3, 6-tetrahydropyridine-4-D | BDBM50361747 | 1 -benzyl-1, 2, 3, 6-tetrahydropyridine | AB6330 | AM803852 | PD139865 | EN300-93035 | DS-6548 | 1-benzyl-3, 6-dihydro-2H-pyridine | MFCD11501660 | 1-benzyl-1, 2, 5, 6-tetrahydropyridine | A848784 | N-Benz

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥97%

Nombres e identificadores

• Pubchem Sid: 488195756
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488195756
• Sonrisas canónicas: C1CN(CC=C1)CC2=CC=CC=C2
• IUPAC Name: 1-benzyl-3,6-dihydro-2H-pyridine
• InChIKey: SIRJFTFGHZXRRZ-UHFFFAOYSA-N
• INCHI: 1S/C12H15N/c1-3-7-12(8-4-1)11-13-9-5-2-6-10-13/h1-5,7-8H,6,9-11H2
• Isómeros SMILES: C1CN(CC=C1)CC2=CC=CC=C2
• Peso molecular: 173.25
• Reaxy-Rn: 135297
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=135297&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Phenylmethylamines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylmethylamines
• Alternative Parents: Benzylamines Aralkylamines Hydropyridines Trialkylamines Azacyclic compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylmethylamine - Benzylamine - Aralkylamine - Hydropyridine - Tertiary aliphatic amine - Tertiary amine - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Hydrocarbon derivative - Organonitrogen compound - Amine - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenylmethylamines. These are compounds containing a phenylmethtylamine moiety, which consists of a phenyl group substituted by an methanamine.
• 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)

MAOA Tclin Monoamine oxidase A (11911 Activities)

Discover Target: MAOA

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

MAOB Tclin Monoamine oxidase B (8835 Activities)

Discover Target: MAOB

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

Mecanismos de acción

Propiedades químicas y físicas

• Peso molecular: 173.250 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 173.12 Da
• Monoisotopic Mass: 173.12 Da
• Topological Polar Surface Area: 3.200 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 168.000
• 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