1-(3-Methoxypropyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole - ≥95% , CAS No.1000801-76-2

CAS: 1000801-76-2 Cat. No.: M189254 Molecular Weight: 266.14

GRADE & PURITY ≥95%

Synonyms

1-(3-methoxypropyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole | SY105612 | 1H-Pyrazole, 1-(3-methoxypropyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)- | DTXSID00736574 | 1-(3-Methoxypropyl)-1H-pyrazole-4-boronic acid pinacol ester | MF

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

1-(3-methoxypropyl)-4-(4, 4, 5, 5-tetramethyl-1, 3, 2-dioxaborolan-2-yl)pyrazole | SY105612 | 1H-Pyrazole, 1-(3-methoxypropyl)-4-(4, 4, 5, 5-tetramethyl-1, 3, 2-dioxaborolan-2-yl)- | DTXSID00736574 | 1-(3-Methoxypropyl)-1H-pyrazole-4-boronic acid pinacol ester | MF

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: B1(OC(C(O1)(C)C)(C)C)C2=CN(N=C2)CCCOC
• IUPAC Name: 1-(3-methoxypropyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
• InChIKey: DTOZABIUQZZUAV-UHFFFAOYSA-N
• INCHI: 1S/C13H23BN2O3/c1-12(2)13(3,4)19-14(18-12)11-9-15-16(10-11)7-6-8-17-5/h9-10H,6-8H2,1-5H3
• Isomeric SMILES: B1(OC(C(O1)(C)C)(C)C)C2=CN(N=C2)CCCOC
• Molecular Weight: 266.14
• Reaxy-Rn: 20846058
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=20846058&ln=

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 Oxacyclic compounds Organic metalloid salts Dialkyl ethers Azacyclic compounds Organonitrogen compounds Organometalloid compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Azole - Boronic acid ester - 1,3,2-dioxaborolane - Pyrazole - Heteroaromatic compound - Azacycle - Organic metalloid salt - Organoheterocyclic compound - Dialkyl ether - Ether - Oxacycle - Organooxygen compound - Organonitrogen compound - Organic metalloid moeity - Hydrocarbon derivative - Organic oxygen compound - Organic nitrogen compound - 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: 266.150 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 266.18 Da
• Monoisotopic Mass: 266.18 Da
• Topological Polar Surface Area: 45.500 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 296.000
• 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