Pyrimidine-5-boronic acid pinacol ester - ≥97% , CAS No.321724-19-0

CAS: 321724-19-0 Cat. No.: P120539 Molecular Weight: 206.05 EC Number: 688-280-6

GRADE & PURITY ≥97%

Synonyms

5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine | 2-(Pyrimidin-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane | AKOS004115215 | Pyrimidine-5-boronic acid pinacol ester | SCHEMBL476906 | SY004449 | PB26151 | PYRIMIDYL-5-BORONIC ACID PINACOL ESTER | J-5161

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

5-(tetramethyl-1, 3, 2-dioxaborolan-2-yl)pyrimidine | 2-(Pyrimidin-5-yl)-4, 4, 5, 5-tetramethyl-1, 3, 2-dioxaborolane | AKOS004115215 | Pyrimidine-5-boronic acid pinacol ester | SCHEMBL476906 | SY004449 | PB26151 | PYRIMIDYL-5-BORONIC ACID PINACOL ESTER | J-5161

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

• Pubchem Sid: 504762903
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504762903
• Canonical Smiles: B1(OC(C(O1)(C)C)(C)C)C2=CN=CN=C2
• IUPAC Name: 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine
• InChIKey: WSRGGSAGSUEJKQ-UHFFFAOYSA-N
• INCHI: 1S/C10H15BN2O2/c1-9(2)10(3,4)15-11(14-9)8-5-12-7-13-6-8/h5-7H,1-4H3
• Isomeric SMILES: B1(OC(C(O1)(C)C)(C)C)C2=CN=CN=C2
• WGK Germany: 2
• Molecular Weight: 206.05
• Reaxy-Rn: 8901376
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=8901376&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazines
      • Subclass Pyrimidines and pyrimidine derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazines
• Subclass: Pyrimidines and pyrimidine derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrimidines and pyrimidine derivatives
• Alternative Parents: Heteroaromatic compounds Dioxaborolanes 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: Pyrimidine - Boronic acid ester - 1,3,2-dioxaborolane - Heteroaromatic compound - Boronic acid derivative - Oxacycle - Azacycle - Organic metalloid salt - Organic nitrogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic metalloid moeity - Organopnictogen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyrimidines and pyrimidine derivatives. These are compounds containing a pyrimidne ring, which is a six-member aromatic heterocycle which consists of two nitrogen atoms (at positions 1 and 3) and four 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): 60-66°C
• Molecular Weight: 206.050 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 206.123 Da
• Monoisotopic Mass: 206.123 Da
• Topological Polar Surface Area: 44.200 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 224.000
• 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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