WAY-311152-A - 10mM in DMSO , CAS No.160539-86-6

CAS: 160539-86-6 Cat. No.: W421925 Fórmula: C₁₇H₂₀FN₃ Peso molecular: 285.36 PubChem CID: 826616

CALIDAD & PUREZA 10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Descripción general

antihistamine activity

Especificaciones

Especificaciones y pureza

10mM in DMSO

Condiciones de almacenamiento de almacenamiento

Store at -80°C

Enviado en

Dry ice packs + Cold packs

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

Propiedades del producto

ALogP

2.499

Enlace rotable

4

Nombres e identificadores

Pubchem Sid

528767841

Sonrisas canónicas

C1CN(CCN1CC2=CC=C(C=C2)F)CC3=CN=CC=C3

IUPAC Name

1-[(4-fluorophenyl)methyl]-4-(pyridin-3-ylmethyl)piperazine

InChIKey

KOOYZZMVUJGKMS-UHFFFAOYSA-N

INCHI

1S/C17H20FN3/c18-17-5-3-15(4-6-17)13-20-8-10-21(11-9-20)14-16-2-1-7-19-12-16/h1-7,12H,8-11,13-14H2

Isómeros SMILES

C1CN(CCN1CC2=CC=C(C=C2)F)CC3=CN=CC=C3

PubChem CID

826616

Peso molecular

285.36

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 N-alkylpiperazines Fluorobenzenes Aralkylamines Pyridines and derivatives Aryl fluorides Heteroaromatic compounds Trialkylamines Azacyclic compounds Organopnictogen compounds Organofluorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzylamine - Phenylmethylamine - Fluorobenzene - Halobenzene - N-alkylpiperazine - Aralkylamine - Aryl fluoride - Pyridine - Piperazine - Aryl halide - 1,4-diazinane - Heteroaromatic compound - Tertiary aliphatic amine - Tertiary amine - Organoheterocyclic compound - Azacycle - Hydrocarbon derivative - Amine - Organohalogen compound - Organic nitrogen compound - Organofluoride - Organonitrogen compound - Organopnictogen compound - 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

Propiedades químicas y físicas

• DMSO (mM) Solubilidad máxima: 10
• Peso molecular: 285.360 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 285.164 Da
• Monoisotopic Mass: 285.164 Da
• Topological Polar Surface Area: 19.400 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 296.000
• 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