1-(4-Methoxybenzyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole - ≥97% , CAS No.1105039-88-0

CAS: 1105039-88-0 Cat. No.: M586368 Molecular Weight: 314.18

GRADE & PURITY ≥97%

Synonyms

AS-3238 | SY123714 | 1-(4-Methoxybenzyl)-1H-pyrazole-4-boronic acid pinacol ester | 1-(4-Methoxybenzyl)pyrazole-4-boronic Acid Pinacol Ester | DTXSID10702427 | (1-(4-Methoxybenzyl)-1H-pyrazol-4-yl)boronic acid pinacol ester | 1-[(4-METHOXYPHENYL)METHYL]-4

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

AS-3238 | SY123714 | 1-(4-Methoxybenzyl)-1H-pyrazole-4-boronic acid pinacol ester | 1-(4-Methoxybenzyl)pyrazole-4-boronic Acid Pinacol Ester | DTXSID10702427 | (1-(4-Methoxybenzyl)-1H-pyrazol-4-yl)boronic acid pinacol ester | 1-[(4-METHOXYPHENYL)METHYL]-4

Specifications & Purity

≥97%

Storage

Store at 2-8°C, Argon charged

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=CN(N=C2)CC3=CC=C(C=C3)OC
• IUPAC Name: 1-[(4-methoxyphenyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
• InChIKey: RUSNSMNLZWNVHT-UHFFFAOYSA-N
• INCHI: 1S/C17H23BN2O3/c1-16(2)17(3,4)23-18(22-16)14-10-19-20(12-14)11-13-6-8-15(21-5)9-7-13/h6-10,12H,11H2,1-5H3
• Isomeric SMILES: B1(OC(C(O1)(C)C)(C)C)C2=CN(N=C2)CC3=CC=C(C=C3)OC
• Molecular Weight: 314.18
• Reaxy-Rn: 20184076
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=20184076&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenol ethers
      • Subclass Anisoles

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenol ethers
• Subclass: Anisoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Anisoles
• Alternative Parents: Phenoxy compounds Methoxybenzenes Alkyl aryl ethers Pyrazoles Heteroaromatic compounds Dioxaborolanes Boronic acid esters Oxacyclic compounds Organic metalloid salts Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organometalloid compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenoxy compound - Anisole - Methoxybenzene - Alkyl aryl ether - Monocyclic benzene moiety - Azole - Boronic acid ester - 1,3,2-dioxaborolane - Pyrazole - Heteroaromatic compound - Boronic acid derivative - Organoheterocyclic compound - Ether - Organic metalloid salt - Azacycle - Oxacycle - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organic metalloid moeity - Organic oxygen compound - Hydrocarbon derivative - Organopnictogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof.
• 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: 314.200 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 314.18 Da
• Monoisotopic Mass: 314.18 Da
• Topological Polar Surface Area: 45.500 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 395.000
• 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