7-Bromo-3,4-dihydroquinoxalin-2(1H)-one - ≥97% , CAS No.1016878-52-6

CAS: 1016878-52-6 Cat. No.: B189336 Molecular Weight: 227.06 EC Number: 825-534-9

GRADE & PURITY ≥97%

Synonyms

DTXSID40640944 | 7-bromo-3,4-dihydro-1H-quinoxalin-2-one | A897096 | 7-Bromo-3,4-dihydroquinoxalin-2(1H)-one | 2(1H)-Quinoxalinone, 7-bromo-3,4-dihydro- | 7-bromo-3,4-dihydro-2(1h)-quinoxalinone | C13995 | Q27455751 | AMY1969 | MFCD09947551 | 1016878-52-6

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

DTXSID40640944 | 7-bromo-3, 4-dihydro-1H-quinoxalin-2-one | A897096 | 7-Bromo-3, 4-dihydroquinoxalin-2(1H)-one | 2(1H)-Quinoxalinone, 7-bromo-3, 4-dihydro- | 7-bromo-3, 4-dihydro-2(1h)-quinoxalinone | C13995 | Q27455751 | AMY1969 | MFCD09947551 | 1016878-52-6

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1C(=O)NC2=C(N1)C=CC(=C2)Br
• IUPAC Name: 7-bromo-3,4-dihydro-1H-quinoxalin-2-one
• InChIKey: ZITQQDFTRWZLSH-UHFFFAOYSA-N
• INCHI: 1S/C8H7BrN2O/c9-5-1-2-6-7(3-5)11-8(12)4-10-6/h1-3,10H,4H2,(H,11,12)
• Isomeric SMILES: C1C(=O)NC2=C(N1)C=CC(=C2)Br
• Molecular Weight: 227.06
• Reaxy-Rn: 26848853
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=26848853&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 Alpha amino acid amides

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: Alpha amino acid amides
• Alternative Parents: Secondary alkylarylamines Benzenoids Aryl bromides Secondary carboxylic acid amides Lactams Azacyclic compounds Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alpha-amino acid amide - Secondary aliphatic/aromatic amine - Aryl bromide - Aryl halide - Benzenoid - Carboxamide group - Secondary carboxylic acid amide - Lactam - Azacycle - Organoheterocyclic compound - Secondary amine - Organic nitrogen compound - Organonitrogen compound - Organobromide - Organohalogen compound - Organooxygen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organic oxygen compound - Amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as alpha amino acid amides. These are amide derivatives of alpha amino acids.
• 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

Chemical and Physical Properties

• Molecular Weight: 227.060 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 225.974 Da
• Monoisotopic Mass: 225.974 Da
• Topological Polar Surface Area: 41.100 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 197.000
• 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