3-(Methoxycarbonyl)pyridine-5-boronic acid pinacol ester - ≥97% , CAS No.1025718-91-5

CAS: 1025718-91-5 Cat. No.: M165519 Molecular Weight: 263.10 EC Number: 640-819-6

GRADE & PURITY ≥97%

Synonyms

Z2050083284 | 3-(Methoxycarbonyl)pyridine-5-boronic acid pinacol ester | AM807739 | DTXSID60590391 | 3-(METHOXYCARBONYL)PYRIDINE-5-BORONIC ACID, PINACOL ESTER | 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)nicotinic acid methyl ester | AKOS015892427 | 5

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

Z2050083284 | 3-(Methoxycarbonyl)pyridine-5-boronic acid pinacol ester | AM807739 | DTXSID60590391 | 3-(METHOXYCARBONYL)PYRIDINE-5-BORONIC ACID, PINACOL ESTER | 5-(4, 4, 5, 5-tetramethyl-1, 3, 2-dioxaborolan-2-yl)nicotinic acid methyl ester | AKOS015892427 | 5

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=CC(=CN=C2)C(=O)OC
• IUPAC Name: methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxylate
• InChIKey: FJOJOCXHLGXEQA-UHFFFAOYSA-N
• INCHI: 1S/C13H18BNO4/c1-12(2)13(3,4)19-14(18-12)10-6-9(7-15-8-10)11(16)17-5/h6-8H,1-5H3
• Isomeric SMILES: B1(OC(C(O1)(C)C)(C)C)C2=CC(=CN=C2)C(=O)OC
• Molecular Weight: 263.10
• Reaxy-Rn: 19042831
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=19042831&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyridines and derivatives
      • Subclass Pyridinecarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: Pyridinecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridinecarboxylic acids
• Alternative Parents: Methyl esters Heteroaromatic compounds Dioxaborolanes Boronic acid esters Oxacyclic compounds Organic metalloid salts Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organometalloid compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyridine carboxylic acid - Boronic acid ester - 1,3,2-dioxaborolane - Methyl ester - Heteroaromatic compound - Boronic acid derivative - Carboxylic acid ester - Carboxylic acid derivative - Oxacycle - Azacycle - Organic metalloid salt - Monocarboxylic acid or derivatives - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organic metalloid moeity - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyridinecarboxylic acids. These are compounds containing a pyridine ring bearing a carboxylic acid group.
• 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: 263.100 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 263.133 Da
• Monoisotopic Mass: 263.133 Da
• Topological Polar Surface Area: 57.700 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 343.000
• 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