2,6-Bis[(2,2,6,6-tetramethyl-1-piperidinyl)methyl]phenylboronic Acid (contains varying amounts of Anhydride) - ≥97%(HPLC)(T) , CAS No.1243264-54-1

CAS: 1243264-54-1 Cat. No.: B153096 Molecular Weight: 428.47

Synonyms

1243264-54-1|2,6-Bis[(2,2,6,6-tetramethyl-1-piperidinyl)methyl]phenylboronic Acid|[2,6-bis[(2,2,6,6-tetramethylpiperidin-1-yl)methyl]phenyl]boronic acid|2,6-Bis[(2,2,6,6-tetramethyl-1-piperidinyl)methyl]phenylboronic Acid (contains varying amounts of Anhy

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

1243264-54-1 | 2, 6-Bis[(2, 2, 6, 6-tetramethyl-1-piperidinyl)methyl]phenylboronic Acid | [2, 6-bis[(2, 2, 6, 6-tetramethylpiperidin-1-yl)methyl]phenyl]boronic acid | 2, 6-Bis[(2, 2, 6, 6-tetramethyl-1-piperidinyl)methyl]phenylboronic Acid (contains varying amounts of Anhy

Specifications & Purity

≥97%(HPLC)(T)

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: B(C1=C(C=CC=C1CN2C(CCCC2(C)C)(C)C)CN3C(CCCC3(C)C)(C)C)(O)O
• IUPAC Name: [2,6-bis[(2,2,6,6-tetramethylpiperidin-1-yl)methyl]phenyl]boronic acid
• InChIKey: VSCRLRJQVRYOGB-UHFFFAOYSA-N
• INCHI: 1S/C26H45BN2O2/c1-23(2)14-10-15-24(3,4)28(23)18-20-12-9-13-21(22(20)27(30)31)19-29-25(5,6)16-11-17-26(29,7)8/h9,12-13,30-31H,10-11,14-19H2,1-8H3
• Isomeric SMILES: B(C1=C(C=CC=C1CN2C(CCCC2(C)C)(C)C)CN3C(CCCC3(C)C)(C)C)(O)O
• Molecular Weight: 428.47
• Reaxy-Rn: 21312577
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=21312577&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Piperidines
      • Subclass Benzylpiperidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Piperidines
• Subclass: Benzylpiperidines
• Intermediate Tree Nodes: Not available
• Direct Parent: N-benzylpiperidines
• Alternative Parents: Phenylmethylamines Benzylamines Aralkylamines Trialkylamines Boronic acids Organic metalloid salts Azacyclic compounds Organopnictogen compounds Organometalloid compounds Organic oxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-benzylpiperidine - Benzylamine - Phenylmethylamine - Aralkylamine - Monocyclic benzene moiety - Benzenoid - Boronic acid derivative - Boronic acid - Tertiary amine - Tertiary aliphatic amine - Azacycle - Organic metalloid salt - Hydrocarbon derivative - Organonitrogen compound - Organic metalloid moeity - Organopnictogen compound - Amine - Organic nitrogen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as n-benzylpiperidines. These are heterocyclic Compounds containing a piperidine ring conjugated to a benzyl group through one nitrogen ring atom.
• 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: 428.500 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 428.357 Da
• Monoisotopic Mass: 428.357 Da
• Topological Polar Surface Area: 46.900 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 537.000
• 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