7-Chloroquinoline-4-boronic acid, pinacol ester - ≥95% , CAS No.871125-83-6

CAS: 871125-83-6 Cat. No.: C187305 Molecular Weight: 289.6 EC Number: 640-887-7

GRADE & PURITY ≥95%

Synonyms

GZDUYRAAWRRVEY-UHFFFAOYSA-N | MB05034 | 7-chloro-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline | C15H17BClNO2 | FT-0764803 | 7-Chloroquinoline-4-boronic acid, pinacol ester | 7-Chloroquinoline-4-boronic acid,pinacol ester | 7-Chloroquinoline-4-boronica

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

GZDUYRAAWRRVEY-UHFFFAOYSA-N | MB05034 | 7-chloro-4-(tetramethyl-1, 3, 2-dioxaborolan-2-yl)quinoline | C15H17BClNO2 | FT-0764803 | 7-Chloroquinoline-4-boronic acid, pinacol ester | 7-Chloroquinoline-4-boronic acid, pinacol ester | 7-Chloroquinoline-4-boronica

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: B1(OC(C(O1)(C)C)(C)C)C2=C3C=CC(=CC3=NC=C2)Cl
• IUPAC Name: 7-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
• InChIKey: GZDUYRAAWRRVEY-UHFFFAOYSA-N
• INCHI: 1S/C15H17BClNO2/c1-14(2)15(3,4)20-16(19-14)12-7-8-18-13-9-10(17)5-6-11(12)13/h5-9H,1-4H3
• Isomeric SMILES: B1(OC(C(O1)(C)C)(C)C)C2=C3C=CC(=CC3=NC=C2)Cl
• Molecular Weight: 289.6
• Reaxy-Rn: 15621500
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=15621500&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Quinolines and derivatives
      • Subclass Haloquinolines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Quinolines and derivatives
• Subclass: Haloquinolines
• Intermediate Tree Nodes: Not available
• Direct Parent: Chloroquinolines
• Alternative Parents: Pyridines and derivatives Benzenoids Aryl chlorides Heteroaromatic compounds Dioxaborolanes Boronic acid esters Oxacyclic compounds Organic metalloid salts Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organochlorides Organoboron compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Chloroquinoline - Aryl chloride - Aryl halide - Pyridine - Benzenoid - Boronic acid ester - 1,3,2-dioxaborolane - Heteroaromatic compound - Boronic acid derivative - Organic metalloid salt - Azacycle - Oxacycle - Organic salt - Hydrocarbon derivative - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organochloride - Organoboron compound - Organohalogen compound - Organic nitrogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as chloroquinolines. These are compounds containing a quinoline moiety, which carries one or more chlorine atoms.
• 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: 289.600 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 289.104 Da
• Monoisotopic Mass: 289.104 Da
• Topological Polar Surface Area: 31.400 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 361.000
• 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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