3-Pyridineboronic acid 1,3-propanediol ester - ≥97% , CAS No.131534-65-1

CAS: 131534-65-1 Cat. No.: P166935 Molecular Weight: 162.98 EC Number: 681-127-4 PubChem CID: 4198005

GRADE & PURITY ≥97%

Synonyms

3-[1.3.2]-dioxaborinan-2-ylpyridine | PYRIDINE,3-(1,3,2-DIOXABORINAN-2-YL)- | 3-Pyridineboronic acid 1,3-propanediol ester | A806278 | 3-[1,3,2]Dioxaborinan-2-yl-pyridine | 3-pyridine boronic acid 1,3-propanediol cyclic ester | AKOS004116474 | 3-Pyridineb

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

3-[1.3.2]-dioxaborinan-2-ylpyridine | PYRIDINE, 3-(1, 3, 2-DIOXABORINAN-2-YL)- | 3-Pyridineboronic acid 1, 3-propanediol ester | A806278 | 3-[1, 3, 2]Dioxaborinan-2-yl-pyridine | 3-pyridine boronic acid 1, 3-propanediol cyclic ester | AKOS004116474 | 3-Pyridineb

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 488194758
• Canonical Smiles: B1(OCCCO1)C2=CN=CC=C2
• IUPAC Name: 3-(1,3,2-dioxaborinan-2-yl)pyridine
• InChIKey: ZUUZNOFTKGDLLN-UHFFFAOYSA-N
• INCHI: 1S/C8H10BNO2/c1-3-8(7-10-4-1)9-11-5-2-6-12-9/h1,3-4,7H,2,5-6H2
• Isomeric SMILES: B1(OCCCO1)C2=CN=CC=C2
• WGK Germany: 3
• PubChem CID: 4198005
• Molecular Weight: 162.98

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridines and derivatives
• Alternative Parents: Heteroaromatic compounds Boronic acid esters Oxacyclic compounds Organic metalloid salts Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organometalloid compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyridine - Heteroaromatic compound - Boronic acid ester - Boronic acid derivative - Oxacycle - Azacycle - Organic metalloid salt - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic metalloid moeity - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyridines and derivatives. These are compounds containing a pyridine ring, which is a six-member aromatic heterocycle which consists of one nitrogen atom and five carbon 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

• Melt Point(°C): 95-99°C
• Molecular Weight: 162.980 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 163.08 Da
• Monoisotopic Mass: 163.08 Da
• Topological Polar Surface Area: 31.400 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 139.000
• 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