2-methyl-6-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole - ≥97% , CAS No.1650548-44-9

CAS: 1650548-44-9 Cat. No.: M630141 PubChem CID: 70664644

GRADE & PURITY ≥97%

Synonyms

1650548-44-9 | 2-methyl-6-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole | 2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole | SCHEMBL12099854 | MFCD09834860 | SB14922 | P20353 | 2-Methyl-1H-indole-6-boronic acid pinacol ester

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

1650548-44-9 | 2-methyl-6-(tetramethyl-1, 3, 2-dioxaborolan-2-yl)-1H-indole | 2-methyl-6-(4, 4, 5, 5-tetramethyl-1, 3, 2-dioxaborolan-2-yl)-1H-indole | SCHEMBL12099854 | MFCD09834860 | SB14922 | P20353 | 2-Methyl-1H-indole-6-boronic acid pinacol ester

Specifications & Purity

≥97%

Storage

Store at 2-8°C

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: B1(OC(C(O1)(C)C)(C)C)C2=CC3=C(C=C2)C=C(N3)C
• IUPAC Name: 2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole
• InChIKey: PAZWUCBEARZUEN-UHFFFAOYSA-N
• INCHI: 1S/C15H20BNO2/c1-10-8-11-6-7-12(9-13(11)17-10)16-18-14(2,3)15(4,5)19-16/h6-9,17H,1-5H3
• Isomeric SMILES: B1(OC(C(O1)(C)C)(C)C)C2=CC3=C(C=C2)C=C(N3)C
• PubChem CID: 70664644

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Indoles and derivatives
• Subclass: Indoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Indoles
• Alternative Parents: Substituted pyrroles Benzenoids Heteroaromatic compounds Dioxaborolanes Boronic acid esters Oxacyclic compounds Organic metalloid salts Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organometalloid compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indole - Substituted pyrrole - Benzenoid - Heteroaromatic compound - Pyrrole - 1,3,2-dioxaborolane - Boronic acid ester - Boronic acid derivative - Oxacycle - Azacycle - Organic metalloid salt - Organooxygen compound - Organonitrogen compound - Organic metalloid moeity - Organic nitrogen compound - Hydrocarbon derivative - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as indoles. These are compounds containing an indole moiety, which consists of pyrrole ring fused to benzene to form 2,3-benzopyrrole.
• 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: 257.140 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 257.159 Da
• Monoisotopic Mass: 257.159 Da
• Topological Polar Surface Area: 34.300 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 342.000
• 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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