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

CAS: 101155-02-6 Cat. No.: B420310 分子式: C₁₃H₁₂FN₅ 分子量: 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

概要

Information

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

Specifications

同義語

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

仕様と純度

10mM in DMSO

生化学的・生理学的メカニズム

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

保管条件

Protected from light,Store at -80°C

入荷

Dry ice packs + Cold packs

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

アクションタイプ

INHIBITOR

製品の性質

• ALogP: 2.108
• hba_count: 3
• HBD数: 1
• 回転可能な結合: 3

名前と識別子

• パブケム・シド: 528763535
• カノニカル・スマイル: 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)
• 異性体SMILES: CNC1=C2C(=NC=N1)N(C=N2)CC3=CC=CC=C3F
• 分子量: 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
    • 分類 Imidazopyrimidines
      • Subclass Purines and purine derivatives
        • Level5 6-aminopurines
          • Level6 6-alkylaminopurines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: 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
• 説明: 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

化学的性質と物理的性質

• 感度: light sensitive
• DMSO（mg / mL） 最大溶解度: 51
• DMSO（mM） 最大溶解度: 198.235316982159
• 水（mg / mL） 最大溶解度: ＜1
• 引火点（°C）: 242.8°C
• 沸点（°C）: 477.9°C
• 分子量: 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