2-(N-Boc-amino)phenylboronic acid pinacol ester - ≥97% , CAS No.159624-15-4

CAS: 159624-15-4 Cat. No.: I167647 Molecular Weight: 319.2 EC Number: 671-698-8

GRADE & PURITY ≥97%

Synonyms

SCHEMBL14560 | 2-(N-Boc-amino)phenylboronic acid pinacol ester, 97% | 2-(tert-Butoxycarbonylamino)phenylboronic acid pinacol ester | tert-butyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenylcarbamate | tert-butyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxab

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

SCHEMBL14560 | 2-(N-Boc-amino)phenylboronic acid pinacol ester, 97% | 2-(tert-Butoxycarbonylamino)phenylboronic acid pinacol ester | tert-butyl 2-(4, 4, 5, 5-tetramethyl-1, 3, 2-dioxaborolan-2-yl)phenylcarbamate | tert-butyl 2-(4, 4, 5, 5-tetramethyl-1, 3, 2-dioxab

Specifications & Purity

≥97%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 488193443
• Canonical Smiles: B1(OC(C(O1)(C)C)(C)C)C2=CC=CC=C2NC(=O)OC(C)(C)C
• IUPAC Name: tert-butyl N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate
• InChIKey: LVHGGVGVAUJQBB-UHFFFAOYSA-N
• INCHI: 1S/C17H26BNO4/c1-15(2,3)21-14(20)19-13-11-9-8-10-12(13)18-22-16(4,5)17(6,7)23-18/h8-11H,1-7H3,(H,19,20)
• Isomeric SMILES: B1(OC(C(O1)(C)C)(C)C)C2=CC=CC=C2NC(=O)OC(C)(C)C
• WGK Germany: 3
• Molecular Weight: 319.2
• Reaxy-Rn: 7218656
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=7218656&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Phenylcarbamic acid esters

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenylcarbamic acid esters
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylcarbamic acid esters
• Alternative Parents: Dioxaborolanes Carbamate esters Boronic acid esters Organic carbonic acids and derivatives Oxacyclic compounds Organic metalloid salts Organopnictogen compounds Organonitrogen compounds Organoboron compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylcarbamic acid ester - Boronic acid ester - 1,3,2-dioxaborolane - Carbamic acid ester - Boronic acid derivative - Carbonic acid derivative - Oxacycle - Organic metalloid salt - Organoheterocyclic compound - Organic nitrogen compound - Organic salt - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organoboron compound - Organic oxide - Organopnictogen compound - Carbonyl group - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylcarbamic acid esters. These are ester derivatives of phenylcarbamic acids.
• 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

• Sensitivity: Moisture sensitive.
• Melt Point(°C): 98-100℃
• Molecular Weight: 319.200 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 319.195 Da
• Monoisotopic Mass: 319.195 Da
• Topological Polar Surface Area: 56.800 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 428.000
• 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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