1-methyl-4-{2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazol-1-yl]ethyl}piperazine - ≥97% , CAS No.1392419-83-8

CAS: 1392419-83-8 Cat. No.: M628835 Molecular Weight: 320.24 PubChem CID: 91825927

GRADE & PURITY ≥97%

Synonyms

1392419-83-8 | 1-Methyl-4-(2-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazol-1-yl)ethyl)piperazine | 1-methyl-4-{2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazol-1-yl]ethyl}piperazine | 1-methyl-4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

1392419-83-8 | 1-Methyl-4-(2-(4-(4, 4, 5, 5-tetramethyl-1, 3, 2-dioxaborolan-2-yl)-1H-pyrazol-1-yl)ethyl)piperazine | 1-methyl-4-{2-[4-(4, 4, 5, 5-tetramethyl-1, 3, 2-dioxaborolan-2-yl)-1H-pyrazol-1-yl]ethyl}piperazine | 1-methyl-4-[2-[4-(4, 4, 5, 5-tetramethyl-1, 3, 2-

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: B1(OC(C(O1)(C)C)(C)C)C2=CN(N=C2)CCN3CCN(CC3)C
• IUPAC Name: 1-methyl-4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethyl]piperazine
• InChIKey: UXFSCYWSHHURSL-UHFFFAOYSA-N
• INCHI: 1S/C16H29BN4O2/c1-15(2)16(3,4)23-17(22-15)14-12-18-21(13-14)11-10-20-8-6-19(5)7-9-20/h12-13H,6-11H2,1-5H3
• Isomeric SMILES: B1(OC(C(O1)(C)C)(C)C)C2=CN(N=C2)CCN3CCN(CC3)C
• PubChem CID: 91825927
• Molecular Weight: 320.24

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazinanes
      • Subclass Piperazines
        • Level5 N-alkylpiperazines
          • Level6 N-methylpiperazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: N-alkylpiperazines
• Direct Parent: N-methylpiperazines
• Alternative Parents: Pyrazoles Heteroaromatic compounds Dioxaborolanes Boronic acid esters Trialkylamines Oxacyclic compounds Organic metalloid salts Azacyclic compounds Organooxygen compounds Organometalloid compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-methylpiperazine - Azole - Boronic acid ester - 1,3,2-dioxaborolane - Heteroaromatic compound - Pyrazole - Boronic acid derivative - Tertiary amine - Tertiary aliphatic amine - Oxacycle - Azacycle - Organic metalloid salt - Organooxygen compound - Organonitrogen compound - Organic metalloid moeity - Hydrocarbon derivative - Organic oxygen compound - Amine - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as n-methylpiperazines. These are organic compounds containing a piperazine ring where the nitrogen ring atom carries a methyl group.
• 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: 320.200 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 320.238 Da
• Monoisotopic Mass: 320.238 Da
• Topological Polar Surface Area: 42.800 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 397.000
• 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