BW-A78U - ≥98% , CAS No.101155-02-6

CAS: 101155-02-6 Cat. No.: B413527 Formule: C₁₃H₁₂FN₅ Poids moléculaire: 257.27

GRADE & PURITY ≥98%

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 -20°C

Shipped In

Ice chest + Ice pads

Vue d’ensemble

Information

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

Specifications

Synonymes

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

Spécifications et pureté

≥98%

Mécanismes biochimiques et physiologiques

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

Conditions de stockage de stockage

Protected from light,Store at -20°C

Expédié en

Ice chest + Ice pads

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Pureté

≥98%

Propriétés du produit

• ALogP: 2.108
• hba_count: 3
• Nombre de HBD: 1
• Liaison rotative: 3

Noms et identifiants

• Pubchem Sid: 504756982
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504756982
• Sourires canoniques: 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)
• Isomères SMILES: CNC1=C2C(=NC=N1)N(C=N2)CC3=CC=CC=C3F
• Poids moléculaire: 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
    • Classe Imidazopyrimidines
      • Subclass Purines and purine derivatives
        • Level5 6-aminopurines
          • Level6 6-alkylaminopurines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: 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
• Description: 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

Propriétés chimiques et physiques

• Solubilité: Solubility (25°C) In vitro DMSO: 51 mg/mL (198.23 mM); Ethanol: 26 mg/mL (101.06 mM); Water: Insoluble
• Sensibilité: light sensitive
• DMSO (mg/mL) Solubilité maximale: 51
• DMSO (mM) Solubilité maximale: 198.235316982159
• Eau (mg/mL) Solubilité maximale: ＜1
• Point d'éclair (°C): 242.8°C
• Point d'ébullition (°C): 477.9°C
• Poids moléculaire: 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