Uracil-5-boronic acid - ≥97% , CAS No.70523-22-7

CAS: 70523-22-7 Cat. No.: U290786 Formula: C₄H₅BN₂O₄ Molecular Weight: 155.91 EC Number: 676-978-3 PubChem CID: 256205

GRADE & PURITY ≥97%

Synonyms

C4H5BN2O4 | SY076959 | URACIL-5-BORONIC ACID | AMY1162 | BS-2097 | 2,4-DIOXO-1,2,3,4-TETRAHYDRO-5-PYRIMIDINEBORONIC ACID | A22210 | Uracil-5-boronic acid, AldrichCPR | 1,2,3,4-tetrahydro-2,4-dioxopyrimidin-5-yl-5-boronic acid | 5-Dihydroxyboranyl-1H-pyrim

Storage

Room temperature

Specifications

Synonyms

C4H5BN2O4 | SY076959 | URACIL-5-BORONIC ACID | AMY1162 | BS-2097 | 2,4-DIOXO-1,2,3,4-TETRAHYDRO-5-PYRIMIDINEBORONIC ACID | A22210 | Uracil-5-boronic acid, AldrichCPR | 1,2,3,4-tetrahydro-2,4-dioxopyrimidin-5-yl-5-boronic acid | 5-Dihydroxyboranyl-1H-pyrim

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

Canonical Smiles

B(C1=CNC(=O)NC1=O)(O)O

IUPAC Name

(2,4-dioxo-1H-pyrimidin-5-yl)boronic acid

InChIKey

PVEJOCQTIVCDNO-UHFFFAOYSA-N

INCHI

1S/C4H5BN2O4/c8-3-2(5(10)11)1-6-4(9)7-3/h1,10-11H,(H2,6,7,8,9)

Isomeric SMILES

B(C1=CNC(=O)NC1=O)(O)O

PubChem CID

256205

Molecular Weight

155.91

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: Pyrimidones
• Alternative Parents: Hydropyrimidines Vinylogous amides Heteroaromatic compounds Ureas Lactams Boronic acids Organic metalloid salts Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organoboron compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyrimidone - Hydropyrimidine - Heteroaromatic compound - Vinylogous amide - Boronic acid derivative - Boronic acid - Lactam - Urea - Azacycle - Organic metalloid salt - Organic nitrogen compound - Organic salt - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organoboron compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyrimidones. These are compounds that contain a pyrimidine ring, which bears a ketone. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.
• 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): >300° C
• Molecular Weight: 155.910 g/mol
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 156.034 Da
• Monoisotopic Mass: 156.034 Da
• Topological Polar Surface Area: 98.700 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 236.000
• 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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