1-(4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6-dihydropyridin-1(2H)-yl)ethanone - ≥97% , CAS No.1227068-67-8

CAS: 1227068-67-8 Cat. No.: T586686 Molecular Weight: 251.14 EC Number: 876-422-1 PubChem CID: 56737678

GRADE & PURITY ≥97%

Synonyms

AB90802 | MFCD18427628 | 1-Acetyl-5,6-dihydro-2H-pyridine-4-boronic acid, pinacol ester | 1-[3,6-Dihydro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1(2H)-pyridinyl]ethanone | 1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

AB90802 | MFCD18427628 | 1-Acetyl-5, 6-dihydro-2H-pyridine-4-boronic acid, pinacol ester | 1-[3, 6-Dihydro-4-(4, 4, 5, 5-tetramethyl-1, 3, 2-dioxaborolan-2-yl)-1(2H)-pyridinyl]ethanone | 1-[4-(4, 4, 5, 5-tetramethyl-1, 3, 2-dioxaborolan-2-yl)-3, 6-dihydro-2H-pyridin-1

Specifications & Purity

≥97%

Storage

Store at 2-8°C, 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

• Pubchem Sid: 504771439
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504771439
• Canonical Smiles: B1(OC(C(O1)(C)C)(C)C)C2=CCN(CC2)C(=O)C
• IUPAC Name: 1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
• InChIKey: RENBVEOCTVQABH-UHFFFAOYSA-N
• INCHI: 1S/C13H22BNO3/c1-10(16)15-8-6-11(7-9-15)14-17-12(2,3)13(4,5)18-14/h6H,7-9H2,1-5H3
• Isomeric SMILES: B1(OC(C(O1)(C)C)(C)C)C2=CCN(CC2)C(=O)C
• Alternate CAS: 1227068-67-8
• PubChem CID: 56737678
• Molecular Weight: 251.14

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyridines and derivatives
      • Subclass Hydropyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: Hydropyridines
• Intermediate Tree Nodes: Not available
• Direct Parent: Hydropyridines
• Alternative Parents: Tertiary carboxylic acid amides Dioxaborolanes Boronic acid esters Acetamides Tertiary amines Amino acids and derivatives Oxacyclic compounds Organic metalloid salts Azacyclic compounds Organometalloid compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Hydropyridine - Boronic acid ester - Acetamide - Tertiary carboxylic acid amide - 1,3,2-dioxaborolane - Amino acid or derivatives - Boronic acid derivative - Carboxamide group - Tertiary amine - Oxacycle - Azacycle - Organic metalloid salt - Carboxylic acid derivative - Amine - Organic metalloid moeity - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as hydropyridines. These are compounds containing a hydrogenated pyridine ring (i.e. containing less than the maximum number of double bonds.).
• 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: 251.130 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 251.169 Da
• Monoisotopic Mass: 251.169 Da
• Topological Polar Surface Area: 38.800 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 374.000
• 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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