6-Bromoisatin - ≥97% , CAS No.6326-79-0

CAS: 6326-79-0 Cat. No.: B124372 Summenformel: C₈H₄BrNO₂ Molekulargewicht: 226.03 Beilstein Registry Number: 21(5)10,266 EG-Nummer: 678-162-2

GRADE & PURITY ≥97%

Synonyms

SCHEMBL8557 | DTXSID50212651 | DTXSID5051440 | 2-Phenylcyclohexanol, (1S,2R)- | 2-Bromo-5-(methylsulphonyl)pyridine | FS-3757 | FT-0649291 | NSC30748 | NSC-30748 | FT-0660878 | STK399865 | MFCD01631138 | Q-200552 | SY004824 | HVPQMLZLINVIHW-UHFFFAOYSA-N |

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyme

SCHEMBL8557 | DTXSID50212651 | DTXSID5051440 | 2-Phenylcyclohexanol, (1S,2R)- | 2-Bromo-5-(methylsulphonyl)pyridine | FS-3757 | FT-0649291 | NSC30748 | NSC-30748 | FT-0660878 | STK399865 | MFCD01631138 | Q-200552 | SY004824 | HVPQMLZLINVIHW-UHFFFAOYSA-N |

Spezifikationen & Reinheit

≥97%

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥97%

Namen und Kennungen

Pubchem Sid

504756280

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504756280

Kanonisches Lächeln

C1=CC2=C(C=C1Br)NC(=O)C2=O

IUPAC Name

6-bromo-1H-indole-2,3-dione

InChIKey

HVPQMLZLINVIHW-UHFFFAOYSA-N

INCHI

1S/C8H4BrNO2/c9-4-1-2-5-6(3-4)10-8(12)7(5)11/h1-3H,(H,10,11,12)

Isomere SMILES

C1=CC2=C(C=C1Br)NC(=O)C2=O

Molekulargewicht

226.03

Beilstein

21(5)10,266

Reaxy-Rn

131247

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=131247&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Klasse Indoles and derivatives
      • Subclass Indolines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: Indoles and derivatives
• Subclass: Indolines
• Intermediate Tree Nodes: Not available
• Direct Parent: Indolines
• Alternative Parents: Aryl ketones Benzenoids Aryl bromides Vinylogous amides Secondary carboxylic acid amides Lactams Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Dihydroindole - Aryl ketone - Aryl bromide - Aryl halide - Benzenoid - Vinylogous amide - Carboxamide group - Ketone - Lactam - Secondary carboxylic acid amide - Carboxylic acid derivative - Azacycle - Organobromide - Organohalogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Carbonyl group - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as indolines. These are compounds containing an indole moiety, which consists of pyrrolidine ring fused to benzene to form 2,3-dihydroindole.
• 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

Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Löslichkeit: Soluble in Dimethylformamide
• Schmelzpunkt (°C): 274°C
• Molekulargewicht: 226.030 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 224.943 Da
• Monoisotopic Mass: 224.943 Da
• Topological Polar Surface Area: 46.200 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 241.000
• 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

Häufig gestellte Fragen

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.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

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

The CAS Number is 6326-79-0, the molecular formula is C8H4BrNO2, and the molecular weight is 226.03 g/mol. InChIKey HVPQMLZLINVIHW-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.