(2-Oxoindolin-6-yl)boronic acid - ≥97% , CAS No.1217500-61-2

CAS: 1217500-61-2 Cat. No.: O586650 Molecular Weight: 176.97 EC Number: 800-890-8

GRADE & PURITY ≥97%

Synonyms

SCHEMBL15415750 | DTXSID20675411 | 1217500-61-2 | SB31873 | (2-oxoindolin-6-yl)boronicacid | (2-oxoindolin-6-yl)boronic acid | MFCD12913936 | (2-Oxo-2,3-dihydro-1H-indol-6-yl)boronic acid | Boronic acid, B-(2,3-dihydro-2-oxo-1H-indol-6-yl)- | FT-0710550 |

Storage

Store at 2-8°C,Protected from light,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

SCHEMBL15415750 | DTXSID20675411 | 1217500-61-2 | SB31873 | (2-oxoindolin-6-yl)boronicacid | (2-oxoindolin-6-yl)boronic acid | MFCD12913936 | (2-Oxo-2, 3-dihydro-1H-indol-6-yl)boronic acid | Boronic acid, B-(2, 3-dihydro-2-oxo-1H-indol-6-yl)- | FT-0710550 |

Specifications & Purity

≥97%

Storage

Store at 2-8°C, Protected from light, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥97%

Names and Identifiers

• Canonical Smiles: B(C1=CC2=C(CC(=O)N2)C=C1)(O)O
• IUPAC Name: (2-oxo-1,3-dihydroindol-6-yl)boronic acid
• InChIKey: YLNQBQVYRMHRAQ-UHFFFAOYSA-N
• INCHI: 1S/C8H8BNO3/c11-8-3-5-1-2-6(9(12)13)4-7(5)10-8/h1-2,4,12-13H,3H2,(H,10,11)
• Isomeric SMILES: B(C1=CC2=C(CC(=O)N2)C=C1)(O)O
• Molecular Weight: 176.97
• Reaxy-Rn: 15640112
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=15640112&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Indoles and derivatives
• Subclass: Indolines
• Intermediate Tree Nodes: Not available
• Direct Parent: Indolines
• Alternative Parents: Benzenoids Secondary carboxylic acid amides Lactams Boronic acids Organic metalloid salts Azacyclic compounds Organonitrogen compounds Organometalloid compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Dihydroindole - Benzenoid - Boronic acid derivative - Boronic acid - Carboxamide group - Lactam - Secondary carboxylic acid amide - Carboxylic acid derivative - Azacycle - Organic metalloid salt - Organic metalloid moeity - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 176.970 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 177.06 Da
• Monoisotopic Mass: 177.06 Da
• Topological Polar Surface Area: 69.600 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 221.000
• 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

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