BW-A78U - 10mM in DMSO , CAS No.101155-02-6

CAS: 101155-02-6 Cat. No.: B420310 Peso molecular: 257.27

GRADE & PURITY 10mM in DMSO

Synonyms

9H-Purin-6-amine, 9-[(2-fluorophenyl)methyl]-N-methyl- | [9-(2-Fluoro-benzyl)-9H-purin-6-yl]-methyl-amine; compound with methanesulfonic acid | BRN 4517870 | 9-(2-Fluorobenzyl)-N-methyl-9H-purin-6-amine | AKOS030562250 | DTXSID50143759 | HY-100118 | 9H-Pu

Storage

Protected from light,Store at -80°C

Shipped In

Dry ice packs + Cold packs

Descripción general

Information

BW-A78U BW-A78U, an adenine derivative PDE inhibitor, has anticonvulsant activity.

Specifications

Sinónimos

9H-Purin-6-amine, 9-[(2-fluorophenyl)methyl]-N-methyl- | [9-(2-Fluoro-benzyl)-9H-purin-6-yl]-methyl-amine; compound with methanesulfonic acid | BRN 4517870 | 9-(2-Fluorobenzyl)-N-methyl-9H-purin-6-amine | AKOS030562250 | DTXSID50143759 | HY-100118 | 9H-Pu

Especificaciones y pureza

10mM in DMSO

Mecanismos bioquímicos y fisiológicos

BW-A78U, an adenine derivative PDE inhibitor, has anticonvulsant activity.

Condiciones de almacenamiento de almacenamiento

Protected from light, 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.

Tipo de acción

INHIBITOR

Propiedades del producto

• ALogP: 2.108
• hba_count: 3
• Recuento HBD: 1
• Enlace rotable: 3

Nombres e identificadores

• Sonrisas canónicas: CNC1=C2C(=NC=N1)N(C=N2)CC3=CC=CC=C3F
• IUPAC Name: 9-[(2-fluorophenyl)methyl]-N-methylpurin-6-amine
• InChIKey: MZABAGHILOTTOD-UHFFFAOYSA-N
• INCHI: 1S/C13H12FN5/c1-15-12-11-13(17-7-16-12)19(8-18-11)6-9-4-2-3-5-10(9)14/h2-5,7-8H,6H2,1H3,(H,15,16,17)
• Isómeros SMILES: CNC1=C2C(=NC=N1)N(C=N2)CC3=CC=CC=C3F
• Peso molecular: 257.27
• Reaxy-Rn: 4517870
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4517870&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Imidazopyrimidines
      • Subclass Purines and purine derivatives
        • Level5 6-aminopurines
          • Level6 6-alkylaminopurines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Imidazopyrimidines
• Subclass: Purines and purine derivatives
• Intermediate Tree Nodes: 6-aminopurines
• Direct Parent: 6-alkylaminopurines
• Alternative Parents: Secondary alkylarylamines Fluorobenzenes Aminopyrimidines and derivatives N-substituted imidazoles Imidolactams Aryl fluorides Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organofluorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 6-alkylaminopurine - Aminopyrimidine - Fluorobenzene - Halobenzene - Secondary aliphatic/aromatic amine - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - N-substituted imidazole - Pyrimidine - Benzenoid - Imidolactam - Imidazole - Heteroaromatic compound - Azole - Secondary amine - Azacycle - Organofluoride - Organohalogen compound - Amine - Hydrocarbon derivative - Organopnictogen compound - Organonitrogen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as 6-alkylaminopurines. These are compounds that contain an alkylamine group attached at the 6-position of a purine. Purine is a bicyclic aromatic compound made up of a pyrimidine ring fused to an imidazole ring.
• 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

• Sensibilidad: light sensitive
• DMSO (mg/ml) Solubilidad máxima: 51
• DMSO (mM) Solubilidad máxima: 198.235316982159
• Agua (mg/ml) Solubilidad máxima: ＜1
• Punto de inflamación (°C): 242.8°C
• Punto de ebullición (°C): 477.9°C
• Peso molecular: 257.269 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 257.108 Da
• Monoisotopic Mass: 257.108 Da
• Topological Polar Surface Area: 55.600 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 303.000
• 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