4-(BOC-Methylamino)phenylboronic acid, pinacol ester - ≥96% , CAS No.916587-44-5

CAS: 916587-44-5 Cat. No.: B188243 Molecular Weight: 333.2 EC Number: 671-696-7

GRADE & PURITY ≥96%

Synonyms

MWNMXMKLILKYOS-UHFFFAOYSA-N | MFCD03490498 | TERT-BUTYL METHYL[4-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)PHENYL]CARBAMATE | (4-boc-n-methyl-aminophenyl)boronic acid pinacol ester | tert-Butylmethyl(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pheny

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

MWNMXMKLILKYOS-UHFFFAOYSA-N | MFCD03490498 | TERT-BUTYL METHYL[4-(4, 4, 5, 5-TETRAMETHYL-1, 3, 2-DIOXABOROLAN-2-YL)PHENYL]CARBAMATE | (4-boc-n-methyl-aminophenyl)boronic acid pinacol ester | tert-Butylmethyl(4-(4, 4, 5, 5-tetramethyl-1, 3, 2-dioxaborolan-2-yl)pheny

Specifications & Purity

≥96%

Storage

Room temperature

Shipped In

Normal

Purity

≥96%

Names and Identifiers

• Canonical Smiles: B1(OC(C(O1)(C)C)(C)C)C2=CC=C(C=C2)N(C)C(=O)OC(C)(C)C
• IUPAC Name: tert-butyl N-methyl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate
• InChIKey: MWNMXMKLILKYOS-UHFFFAOYSA-N
• INCHI: 1S/C18H28BNO4/c1-16(2,3)22-15(21)20(8)14-11-9-13(10-12-14)19-23-17(4,5)18(6,7)24-19/h9-12H,1-8H3
• Isomeric SMILES: B1(OC(C(O1)(C)C)(C)C)C2=CC=C(C=C2)N(C)C(=O)OC(C)(C)C
• Molecular Weight: 333.2
• Reaxy-Rn: 11073905
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=11073905&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 Oxacyclic compounds Organic metalloid salts Organonitrogen compounds Organometalloid 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 - Oxacycle - Organic metalloid salt - Organoheterocyclic compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic metalloid moeity - Carbonyl group - Organic oxide - Organic oxygen compound - Organic nitrogen 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

• Molecular Weight: 333.200 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 333.211 Da
• Monoisotopic Mass: 333.211 Da
• Topological Polar Surface Area: 48.000 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 448.000
• 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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