4-((N,N-Dimethylamino)methyl)phenylboronic acid pinacol ester - ≥95% , CAS No.1073371-85-3

CAS: 1073371-85-3 Cat. No.: N187560 Molecular Weight: 297.6 EC Number: 806-610-0

GRADE & PURITY ≥95%

Synonyms

AKOS022172768 | 4-(N,N-Dimethylaminomethyl)phenylboronic acid pinacol ester hydrochloride | AS-2567 | Z2768225028 | N,N-Dimethyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine--hydrogen chloride (1/1) | FT-0769641 | dimethyl({[4-(4,4

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

AKOS022172768 | 4-(N, N-Dimethylaminomethyl)phenylboronic acid pinacol ester hydrochloride | AS-2567 | Z2768225028 | N, N-Dimethyl-1-[4-(4, 4, 5, 5-tetramethyl-1, 3, 2-dioxaborolan-2-yl)phenyl]methanamine--hydrogen chloride (1/1) | FT-0769641 | dimethyl({[4-(4, 4

Specifications & Purity

≥95%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 504770248
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504770248
• Canonical Smiles: B1(OC(C(O1)(C)C)(C)C)C2=CC=C(C=C2)CN(C)C.Cl
• IUPAC Name: N,N-dimethyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine;hydrochloride
• InChIKey: WQRBUTFEVSUAFF-UHFFFAOYSA-N
• INCHI: 1S/C15H24BNO2.ClH/c1-14(2)15(3,4)19-16(18-14)13-9-7-12(8-10-13)11-17(5)6;/h7-10H,11H2,1-6H3;1H
• Isomeric SMILES: B1(OC(C(O1)(C)C)(C)C)C2=CC=C(C=C2)CN(C)C.Cl
• Molecular Weight: 297.6
• Reaxy-Rn: 19309264
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=19309264&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 Dioxaborolanes Boronic acid esters Trialkylamines Oxacyclic compounds Organic metalloid salts Organooxygen compounds Organometalloid compounds Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzylamine - Phenylmethylamine - Aralkylamine - Boronic acid ester - 1,3,2-dioxaborolane - Boronic acid derivative - Tertiary amine - Tertiary aliphatic amine - Oxacycle - Organoheterocyclic compound - Organic metalloid salt - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organic metalloid moeity - Hydrocarbon derivative - Organic oxygen compound - Amine - 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: 297.600 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 297.167 Da
• Monoisotopic Mass: 297.167 Da
• Topological Polar Surface Area: 21.700 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 293.000
• 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

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