2-Bromomelatonin - ≥97% , CAS No.142959-59-9

CAS: 142959-59-9 Cat. No.: B1071722 分子式: C₁₃H₁₅BrN₂O₂ 分子量: 311.19 PubChem CID: 126731

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: CC(=O)NCCC1=C(NC2=C1C=C(C=C2)OC)Br
• IUPAC Name: N-[2-(2-bromo-5-methoxy-1H-indol-3-yl)ethyl]acetamide
• InChIKey: FNHLXIXCQDGUCQ-UHFFFAOYSA-N
• INCHI: 1S/C13H15BrN2O2/c1-8(17)15-6-5-10-11-7-9(18-2)3-4-12(11)16-13(10)14/h3-4,7,16H,5-6H2,1-2H3,(H,15,17)
• 異性体SMILES: CC(=O)NCCC1=C(NC2=C1C=C(C=C2)OC)Br
• PubChem CID: 126731
• 分子量: 311.19

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • 分類 Carboxylic acids and derivatives
      • Subclass Carboxylic acid derivatives
        • Level5 Carboxylic acid amides
          • Level6 Acetamides
            • Level7 N-acetyl-2-arylethylamines

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• 分類: Carboxylic acids and derivatives
• Subclass: Carboxylic acid derivatives
• Intermediate Tree Nodes: Carboxylic acid amides - Acetamides
• Direct Parent: N-acetyl-2-arylethylamines
• Alternative Parents: 3-alkylindoles Anisoles Alkyl aryl ethers Substituted pyrroles Aryl bromides Heteroaromatic compounds Secondary carboxylic acid amides Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-acetyl-2-arylethylamine - 3-alkylindole - Indole - Indole or derivatives - Anisole - Alkyl aryl ether - Aryl bromide - Aryl halide - Benzenoid - Substituted pyrrole - Heteroaromatic compound - Pyrrole - Secondary carboxylic acid amide - Ether - Azacycle - Organoheterocyclic compound - Organobromide - Organohalogen compound - Organic oxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Carbonyl group - Organic oxide - Organopnictogen compound - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as n-acetyl-2-arylethylamines. These are compounds containing an acetamide group that is N-linked to an arylethylamine.
• 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: 311.170 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 310.032 Da
• Monoisotopic Mass: 310.032 Da
• Topological Polar Surface Area: 54.100 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 301.000
• 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

よくある質問

What is the purity of this product?

This product is supplied at ≥97% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 142959-59-9, the molecular formula is C13H15BrN2O2, and the molecular weight is 311.19 g/mol. InChIKey FNHLXIXCQDGUCQ-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.