2-(4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazol-1-yl)acetamide - ≥95% , CAS No.1083326-46-8

CAS: 1083326-46-8 Cat. No.: T189624 Molecular Weight: 251.09 EC Number: 855-961-6 PubChem CID: 56965734

GRADE & PURITY ≥95%

Synonyms

SCHEMBL2544457 | MFCD16660236 | 1083326-46-8 | DS-13588 | 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazol-1-yl]acetamide | C11H18BN3O3 | FT-0720827 | SY096613 | XFYVLZVRMQJRCB-UHFFFAOYSA-N | 2-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

SCHEMBL2544457 | MFCD16660236 | 1083326-46-8 | DS-13588 | 2-[4-(4, 4, 5, 5-tetramethyl-1, 3, 2-dioxaborolan-2-yl)-1H-pyrazol-1-yl]acetamide | C11H18BN3O3 | FT-0720827 | SY096613 | XFYVLZVRMQJRCB-UHFFFAOYSA-N | 2-(4-(4, 4, 5, 5-tetramethyl-1, 3, 2-dioxaborolan-2-yl)

Specifications & Purity

≥95%

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

≥95%

Names and Identifiers

• Pubchem Sid: 504771508
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504771508
• Canonical Smiles: B1(OC(C(O1)(C)C)(C)C)C2=CN(N=C2)CC(=O)N
• IUPAC Name: 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]acetamide
• InChIKey: XFYVLZVRMQJRCB-UHFFFAOYSA-N
• INCHI: 1S/C11H18BN3O3/c1-10(2)11(3,4)18-12(17-10)8-5-14-15(6-8)7-9(13)16/h5-6H,7H2,1-4H3,(H2,13,16)
• Isomeric SMILES: B1(OC(C(O1)(C)C)(C)C)C2=CN(N=C2)CC(=O)N
• PubChem CID: 56965734
• Molecular Weight: 251.09

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Boronic acid derivatives
      • Subclass Boronic acid esters

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Boronic acid derivatives
• Subclass: Boronic acid esters
• Intermediate Tree Nodes: Not available
• Direct Parent: Boronic acid esters
• Alternative Parents: Pyrazoles Heteroaromatic compounds Dioxaborolanes Primary carboxylic acid amides Oxacyclic compounds Organic metalloid salts Azacyclic compounds Organonitrogen compounds Organometalloid compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Azole - Boronic acid ester - 1,3,2-dioxaborolane - Heteroaromatic compound - Pyrazole - Carboxamide group - Primary carboxylic acid amide - Carboxylic acid derivative - Oxacycle - Azacycle - Organoheterocyclic compound - Organic metalloid salt - Organonitrogen compound - Organic metalloid moeity - Hydrocarbon derivative - Organooxygen compound - Organic nitrogen compound - Organic oxygen compound - Carbonyl group - Organic oxide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as boronic acid esters. These are compounds comprising the boronic acid ester functional group RN(X)OR' (R,R'=alkyl, aryl; X= any O, N, Hal residue).
• 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: 251.090 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 251.144 Da
• Monoisotopic Mass: 251.144 Da
• Topological Polar Surface Area: 79.400 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 332.000
• 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