2-Bromohypoxanthine - ≥96% , CAS No.87781-93-9

CAS: 87781-93-9 Cat. No.: B468213 分子式: C₅H₃BrN₄O 分子量: 215.01 EC番号: 625-343-9

GRADE & PURITY ≥96%

Synonyms

AKOS015912565 | DB04283 | 2-bromo-6,9-dihydro-1H-purin-6-one | 2-bromo-7H-purin-6-ol | Bayer 5621 | EN300-6804947 | 2-bromo-6,7-dihydro-1H-purin-6-one | SCHEMBL612210 | 6h-purin-6-one, 2-bromo-1,9-dihydro- | NSC62629 | 2-BROMO-6-HYDROXY-PURINE | 2-Bromohy

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

同義語

AKOS015912565 | DB04283 | 2-bromo-6,9-dihydro-1H-purin-6-one | 2-bromo-7H-purin-6-ol | Bayer 5621 | EN300-6804947 | 2-bromo-6,7-dihydro-1H-purin-6-one | SCHEMBL612210 | 6h-purin-6-one, 2-bromo-1,9-dihydro- | NSC62629 | 2-BROMO-6-HYDROXY-PURINE | 2-Bromohy

仕様と純度

≥96%

保管条件

Store at 2-8°C,Argon charged

入荷

Wet ice

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。

純度

≥96%

名前と識別子

カノニカル・スマイル

C1=NC2=C(N1)C(=O)NC(=N2)Br

IUPAC Name

2-bromo-1,7-dihydropurin-6-one

InChIKey

ONXCBJOMYNPZNI-UHFFFAOYSA-N

INCHI

1S/C5H3BrN4O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H2,7,8,9,10,11)

異性体SMILES

C1=NC2=C(N1)C(=O)NC(=N2)Br

分子量

215.01

Reaxy-Rn

7477158

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=7477158&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 分類 Imidazopyrimidines
      • Subclass Purines and purine derivatives
        • Level5 Purinones
          • Level6 Hypoxanthines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: Imidazopyrimidines
• Subclass: Purines and purine derivatives
• Intermediate Tree Nodes: Purinones
• Direct Parent: Hypoxanthines
• Alternative Parents: 6-oxopurines Pyrimidones 2-halopyrimidines Aryl bromides Vinylogous amides Imidazoles Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 6-oxopurine - Hypoxanthine - 2-halopyrimidine - Halopyrimidine - Pyrimidone - Aryl bromide - Aryl halide - Pyrimidine - Azole - Imidazole - Heteroaromatic compound - Vinylogous amide - Azacycle - Organonitrogen compound - Organobromide - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Organooxygen compound - Organic oxygen compound - Organopnictogen compound - Aromatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as hypoxanthines. These are compounds containing the purine derivative 1H-purin-6(9H)-one. 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 & Moisture sensitive
• 分子量: 215.010 g/mol
• XLogP3: 0.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 213.949 Da
• Monoisotopic Mass: 213.949 Da
• Topological Polar Surface Area: 70.100 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 229.000
• 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