5-Bromo-2-morpholinonicotinic acid - ≥97% , CAS No.1017783-03-7

CAS: 1017783-03-7 Cat. No.: B731552 分子式: C₁₀H₁₁BrN₂O₃ 分子量: 287.12 EC番号: 895-297-4 PubChem CID: 25918916

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

仕様と純度

≥97%

保管条件

Room temperature

純度

≥97%

名前と識別子

• カノニカル・スマイル: C1COCCN1C2=C(C=C(C=N2)Br)C(=O)O
• IUPAC Name: 5-bromo-2-morpholin-4-ylpyridine-3-carboxylic acid
• InChIKey: AXXSSEQZMXBAFK-UHFFFAOYSA-N
• INCHI: 1S/C10H11BrN2O3/c11-7-5-8(10(14)15)9(12-6-7)13-1-3-16-4-2-13/h5-6H,1-4H2,(H,14,15)
• 異性体SMILES: C1COCCN1C2=C(C=C(C=N2)Br)C(=O)O
• PubChem CID: 25918916
• 分子量: 287.12

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 分類 Pyridines and derivatives
      • Subclass Pyridinecarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: Pyridines and derivatives
• Subclass: Pyridinecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridinecarboxylic acids
• Alternative Parents: Dialkylarylamines Aminopyridines and derivatives Morpholines Imidolactams Aryl bromides Vinylogous amides Heteroaromatic compounds Oxacyclic compounds Dialkyl ethers Carboxylic acids Azacyclic compounds Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyridine carboxylic acid - Dialkylarylamine - Aminopyridine - Aryl bromide - Aryl halide - Morpholine - Oxazinane - Imidolactam - Heteroaromatic compound - Vinylogous amide - Carboxylic acid derivative - Carboxylic acid - Dialkyl ether - Ether - Oxacycle - Azacycle - Hydrocarbon derivative - Organic oxygen compound - Organic nitrogen compound - Organohalogen compound - Organobromide - Organonitrogen compound - Organooxygen compound - Organic oxide - Amine - Aromatic heteromonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as pyridinecarboxylic acids. These are compounds containing a pyridine ring bearing a carboxylic acid group.
• 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

• 融点（°C）: 168-170°
• 分子量: 287.110 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 285.995 Da
• Monoisotopic Mass: 285.995 Da
• Topological Polar Surface Area: 62.700 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 258.000
• 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