4-(4-Isopropylpiperizinyl)phenylboronic acid, pinacol ester - ≥95% , CAS No.1073354-18-3

CAS: 1073354-18-3 Cat. No.: I165784 Molecular Weight: 330.27 EC Number: 691-423-5

GRADE & PURITY ≥95%

Synonyms

4-(4-Isopropylpiperizinyl)phenylboronic acid pinacol ester | 4-(4-Isopropylpiperizinyl)phenylboronic acid, pinacol ester | YSB35418 | J-001823 | 1073354-18-3 | 4-(4-Isopropylpiperizinyl)phenylboronic acid, pinacol ester, AldrichCPR | 1-(Propan-2-yl)-4-[4-

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

4-(4-Isopropylpiperizinyl)phenylboronic acid pinacol ester | 4-(4-Isopropylpiperizinyl)phenylboronic acid, pinacol ester | YSB35418 | J-001823 | 1073354-18-3 | 4-(4-Isopropylpiperizinyl)phenylboronic acid, pinacol ester, AldrichCPR | 1-(Propan-2-yl)-4-[4-

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 504768614
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504768614
• Canonical Smiles: B1(OC(C(O1)(C)C)(C)C)C2=CC=C(C=C2)N3CCN(CC3)C(C)C
• IUPAC Name: 1-propan-2-yl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine
• InChIKey: CSORKGLMGUQQOY-UHFFFAOYSA-N
• INCHI: 1S/C19H31BN2O2/c1-15(2)21-11-13-22(14-12-21)17-9-7-16(8-10-17)20-23-18(3,4)19(5,6)24-20/h7-10,15H,11-14H2,1-6H3
• Isomeric SMILES: B1(OC(C(O1)(C)C)(C)C)C2=CC=C(C=C2)N3CCN(CC3)C(C)C
• Molecular Weight: 330.27
• Reaxy-Rn: 21188657
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=21188657&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazinanes
      • Subclass Piperazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpiperazines
• Alternative Parents: N-arylpiperazines Dialkylarylamines Aniline and substituted anilines N-alkylpiperazines Dioxaborolanes Boronic acid esters Trialkylamines Oxacyclic compounds Organic metalloid salts Azacyclic compounds Organooxygen compounds Organometalloid compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpiperazine - N-arylpiperazine - Tertiary aliphatic/aromatic amine - Aniline or substituted anilines - Dialkylarylamine - N-alkylpiperazine - Monocyclic benzene moiety - Benzenoid - Boronic acid ester - 1,3,2-dioxaborolane - Boronic acid derivative - Tertiary aliphatic amine - Tertiary amine - Oxacycle - Azacycle - Organic metalloid salt - Organonitrogen compound - Organic metalloid moeity - Amine - Hydrocarbon derivative - Organic oxygen compound - Organooxygen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpiperazines. These are compounds containing a phenylpiperazine skeleton, which consists of a piperazine bound to a phenyl 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: 330.300 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 330.248 Da
• Monoisotopic Mass: 330.248 Da
• Topological Polar Surface Area: 24.900 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 409.000
• 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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