BW-A78U - ≥98% , CAS No.101155-02-6

CAS: 101155-02-6 Cat. No.: B413527 Formula: C₁₃H₁₂FN₅ Molecular Weight: 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

Overview

Information

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

Specifications

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

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

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

Storage

Protected from light,Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Product Properties

ALogP

2.108

hba_count

3

HBD Count

1

Rotatable Bond

3

Names and Identifiers

Pubchem Sid

504756982

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504756982

Canonical Smiles

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)

Isomeric SMILES

CNC1=C2C(=NC=N1)N(C=N2)CC3=CC=CC=C3F

Molecular Weight

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
    • Class Imidazopyrimidines
      • Subclass Purines and purine derivatives
        • Level5 6-aminopurines
          • Level6 6-alkylaminopurines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: 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

Chemical and Physical Properties

• Solubility: Solubility (25°C) In vitro DMSO: 51 mg/mL (198.23 mM); Ethanol: 26 mg/mL (101.06 mM); Water: Insoluble
• Sensitivity: light sensitive
• DMSO(mg / mL) Max Solubility: 51
• DMSO(mM) Max Solubility: 198.235316982159
• Water(mg / mL) Max Solubility: ＜1
• Flash Point(°C): 242.8°C
• Boil Point(°C): 477.9°C
• Molecular Weight: 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