1-Methyl-1,2,3,6-tetrahydropyridine-4-boronic acid pinacol ester - ≥98% , CAS No.454482-11-2

CAS: 454482-11-2 Cat. No.: M170435 Molecular Weight: 223.12 EC Number: 689-067-0

GRADE & PURITY ≥98%

Synonyms

1-Methyl-1,2,3,6-tetrahydropyridine-4-boronic acid pinacol ester, 97% | AC-30051 | SCHEMBL426356 | DS-4338 | AB64124 | 1-METHYL-4-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)-1,2,3,6-TETRAHYDROPYRIDINE | 1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

1-Methyl-1, 2, 3, 6-tetrahydropyridine-4-boronic acid pinacol ester, 97% | AC-30051 | SCHEMBL426356 | DS-4338 | AB64124 | 1-METHYL-4-(4, 4, 5, 5-TETRAMETHYL-1, 3, 2-DIOXABOROLAN-2-YL)-1, 2, 3, 6-TETRAHYDROPYRIDINE | 1-methyl-4-(4, 4, 5, 5-tetramethyl-1, 3, 2-dioxaborolan

Specifications & Purity

≥98%

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

≥98%

Names and Identifiers

• Pubchem Sid: 504768940
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504768940
• Canonical Smiles: B1(OC(C(O1)(C)C)(C)C)C2=CCN(CC2)C
• IUPAC Name: 1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine
• InChIKey: SQMVRFXDBRYXFQ-UHFFFAOYSA-N
• INCHI: 1S/C12H22BNO2/c1-11(2)12(3,4)16-13(15-11)10-6-8-14(5)9-7-10/h6H,7-9H2,1-5H3
• Isomeric SMILES: B1(OC(C(O1)(C)C)(C)C)C2=CCN(CC2)C
• WGK Germany: 3
• Molecular Weight: 223.12
• Reaxy-Rn: 14199059
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=14199059&ln=

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: Dioxaborolanes Boronic acid esters Trialkylamines Oxacyclic compounds Organic metalloid salts Azacyclic compounds Organooxygen compounds Organometalloid compounds Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Hydropyridine - Boronic acid ester - 1,3,2-dioxaborolane - Boronic acid derivative - Tertiary amine - Tertiary aliphatic amine - Oxacycle - Azacycle - Organic metalloid salt - Organonitrogen compound - Organic metalloid moeity - Hydrocarbon derivative - Organic oxygen compound - Organooxygen compound - Amine - 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

• Sensitivity: Moisture Sensitive,Heat Sensitive
• Melt Point(°C): 70 °C
• Molecular Weight: 223.120 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 223.174 Da
• Monoisotopic Mass: 223.174 Da
• Topological Polar Surface Area: 21.700 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 296.000
• 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

XLogP3