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

CAS: 101155-02-6 Cat. No.: B420310 분자식: C₁₃H₁₂FN₅ 분자량: 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

개요

Information

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

Specifications

동의어

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

사양 및 순도

10mM in DMSO

생화학 및 생리적 메커니즘

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

보관 조건

Protected from light,Store at -80°C

배송

Dry ice packs + Cold packs

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작업 유형

INHIBITOR

제품 특성

• ALogP: 2.108
• hba_count: 3
• HBD 수: 1
• 회전 가능한 결합: 3

이름과 식별자

• Pubchem Sid: 528763535
• 정식 스마일: 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)
• 이성체 SMILES: CNC1=C2C(=NC=N1)N(C=N2)CC3=CC=CC=C3F
• 분자량: 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
    • 분류 Imidazopyrimidines
      • Subclass Purines and purine derivatives
        • Level5 6-aminopurines
          • Level6 6-alkylaminopurines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: 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
• 설명: 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

화학 및 물리적 특성

• 감도: light sensitive
• DMSO(mg/mL) 최대 용해도: 51
• DMSO(mM) 최대 용해도: 198.235316982159
• 물(mg/mL) 최대 용해도: ＜1
• 발화점(°C): 242.8°C
• 끓는점(°C): 477.9°C
• 분자량: 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