4-(4-Morpholinomethyl)phenylboronic acid pinacol ester, HCl - ≥97% , CAS No.944591-57-5

CAS: 944591-57-5 Cat. No.: M188519 Molecular Weight: 339.7

GRADE & PURITY ≥97%

Synonyms

F88170 | AS-2564 | 4-{[4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl}morpholine--hydrogen chloride (1/1) | 4-(4-Morpholinomethyl)phenylboronic acid pinacol ester HCl | 4-{[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl}morphol

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

F88170 | AS-2564 | 4-{[4-(4, 4, 5, 5-Tetramethyl-1, 3, 2-dioxaborolan-2-yl)phenyl]methyl}morpholine--hydrogen chloride (1/1) | 4-(4-Morpholinomethyl)phenylboronic acid pinacol ester HCl | 4-{[4-(4, 4, 5, 5-tetramethyl-1, 3, 2-dioxaborolan-2-yl)phenyl]methyl}morphol

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=CC=C(C=C2)CN3CCOCC3.Cl
• IUPAC Name: 4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]morpholine;hydrochloride
• InChIKey: XUHPRNOSIRFDFA-UHFFFAOYSA-N
• INCHI: 1S/C17H26BNO3.ClH/c1-16(2)17(3,4)22-18(21-16)15-7-5-14(6-8-15)13-19-9-11-20-12-10-19;/h5-8H,9-13H2,1-4H3;1H
• Isomeric SMILES: B1(OC(C(O1)(C)C)(C)C)C2=CC=C(C=C2)CN3CCOCC3.Cl
• Molecular Weight: 339.7
• Reaxy-Rn: 15507393
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=15507393&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Phenylmethylamines

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenylmethylamines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylmethylamines
• Alternative Parents: Benzylamines Aralkylamines Morpholines Dioxaborolanes Boronic acid esters Trialkylamines Oxacyclic compounds Organic metalloid salts Dialkyl ethers Azacyclic compounds Organometalloid compounds Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzylamine - Phenylmethylamine - Aralkylamine - Morpholine - Oxazinane - Boronic acid ester - 1,3,2-dioxaborolane - Tertiary aliphatic amine - Tertiary amine - Boronic acid derivative - Azacycle - Organoheterocyclic compound - Oxacycle - Organic metalloid salt - Dialkyl ether - Ether - Hydrocarbon derivative - Organic oxygen compound - Organic metalloid moeity - Organonitrogen compound - Amine - Organooxygen compound - Organic nitrogen compound - Hydrochloride - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylmethylamines. These are compounds containing a phenylmethtylamine moiety, which consists of a phenyl group substituted by an methanamine.
• 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: 339.700 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 339.177 Da
• Monoisotopic Mass: 339.177 Da
• Topological Polar Surface Area: 30.900 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 358.000
• 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: 2

XLogP3