N-Boc-3,4-Dihydropyridine-6-boronic acid pinacol ester - ≥97% , CAS No.865245-32-5

CAS: 865245-32-5 Cat. No.: T634768 Molecular Weight: 309.21 EC Number: 802-129-5

GRADE & PURITY ≥97%

Synonyms

1-Boc-1,4,5,6-tetrahydropyridine-2-boronic Acid Pinacol Ester | AB42366 | AM20110239 | tert-butyl 6-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,4-tetrahydropyridine-1-carboxylate | 6-(4,4,5,5-TETRAMETHYL-[1,3,2]DIOXABOROLAN-2-YL)-3,4-DIHYDRO-2H-PYRIDINE-1

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

1-Boc-1, 4, 5, 6-tetrahydropyridine-2-boronic Acid Pinacol Ester | AB42366 | AM20110239 | tert-butyl 6-(tetramethyl-1, 3, 2-dioxaborolan-2-yl)-1, 2, 3, 4-tetrahydropyridine-1-carboxylate | 6-(4, 4, 5, 5-TETRAMETHYL-[1, 3, 2]DIOXABOROLAN-2-YL)-3, 4-DIHYDRO-2H-PYRIDINE-1

Specifications & Purity

≥97%

Storage

Store at -20°C, Argon charged

Shipped In

Ice chest + Ice pads

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=CCCCN2C(=O)OC(C)(C)C
• IUPAC Name: tert-butyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-pyridine-1-carboxylate
• InChIKey: LEQQJEMLERIVAW-UHFFFAOYSA-N
• INCHI: 1S/C16H28BNO4/c1-14(2,3)20-13(19)18-11-9-8-10-12(18)17-21-15(4,5)16(6,7)22-17/h10H,8-9,11H2,1-7H3
• Isomeric SMILES: B1(OC(C(O1)(C)C)(C)C)C2=CCCCN2C(=O)OC(C)(C)C
• Alternate CAS: 865245-32-5
• Molecular Weight: 309.21

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: Tetrahydropyridines
• Alternative Parents: Dioxaborolanes Carbamate esters Boronic acid esters Ketene acetals Oxacyclic compounds Organic metalloid salts Azacyclic compounds Organonitrogen compounds Organometalloid compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Tetrahydropyridine - Boronic acid ester - 1,3,2-dioxaborolane - Carbamic acid ester - Ketene acetal or derivatives - Boronic acid derivative - Oxacycle - Azacycle - Organic metalloid salt - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organic metalloid moeity - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as tetrahydropyridines. These are derivatives of pyridine in which two double bonds in the pyridine moiety are reduced by adding four hydrogen 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

• Boil Point(°C): 355.2°C at 760 mmHg
• Molecular Weight: 309.200 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 309.211 Da
• Monoisotopic Mass: 309.211 Da
• Topological Polar Surface Area: 48.000 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 463.000
• 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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