2-AP nitrate salt - ≥99% , CAS No.51-16-1

CAS: 51-16-1 Cat. No.: A770738 分子式: C₅H₅N₅ · HNO₃ 分子量: 198.14 EC番号: 622-195-7

グレード＆純度 ≥99%

Storage

Room temperature

Shipped In

Normal

仕様

仕様と純度

≥99%

保管条件

Room temperature

入荷

Normal

純度

≥99%

名前と識別子

カノニカル・スマイル

C1=C2C(=NC(=N1)N)N=CN2.[N+](=O)(O)[O-]

InChIKey

PGDNOZBGABWZLD-UHFFFAOYSA-N

INCHI

1S/C5H5N5.HNO3/c6-5-7-1-3-4(10-5)9-2-8-3;2-1(3)4/h1-2H,(H3,6,7,8,9,10);(H,2,3,4)

異性体SMILES

C1=C2C(=NC(=N1)N)N=CN2.[N+](=O)(O)[O-]

分子量

198.14

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 分類 Imidazopyrimidines
      • Subclass Purines and purine derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: Imidazopyrimidines
• Subclass: Purines and purine derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Purines and purine derivatives
• Alternative Parents: Aminopyrimidines and derivatives Organic nitrates Imidazoles Heteroaromatic compounds Organic nitro compounds Organic nitric acids Azacyclic compounds Primary amines Organopnictogen compounds Organic zwitterions Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Purine - Aminopyrimidine - Pyrimidine - Azole - Imidazole - Organic nitrate - Heteroaromatic compound - Organic nitro compound - Organic nitric acid or derivatives - Organic nitric acid - Organic 1,3-dipolar compound - Allyl-type 1,3-dipolar organic compound - Azacycle - Organic zwitterion - Organopnictogen compound - Organic oxygen compound - Primary amine - Organonitrogen compound - Organic nitrogen compound - Amine - Hydrocarbon derivative - Organic oxide - Aromatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as purines and purine derivatives. These are aromatic heterocyclic compounds containing a purine moiety, which is formed a pyrimidine-ring 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

• 分子量: 198.140 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 0
• Exact Mass: 198.05 Da
• Monoisotopic Mass: 198.05 Da
• Topological Polar Surface Area: 147.000 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 152.000
• 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: 2

XLogP3