4-(N-Boc-phenylaminomethyl)phenylboronic acid pinacol ester - ≥95% , CAS No.1073371-71-7

CAS: 1073371-71-7 Cat. No.: N179268 Molecular Weight: 409.3 EC Number: 806-613-7 PubChem CID: 46739064

GRADE & PURITY ≥95%

Synonyms

4-(N-BOC-PHENYLAMINOMETHYL)BENZENEBORONIC ACID PINACOL ESTER | J-001874 | F87747 | tert-butyl N-phenyl-N-{[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl}carbamate | 1073371-71-7 | DTXSID30674697 | [4-(Phenyl-BOC-aminomethyl)phenyl] boronic

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

4-(N-BOC-PHENYLAMINOMETHYL)BENZENEBORONIC ACID PINACOL ESTER | J-001874 | F87747 | tert-butyl N-phenyl-N-{[4-(4, 4, 5, 5-tetramethyl-1, 3, 2-dioxaborolan-2-yl)phenyl]methyl}carbamate | 1073371-71-7 | DTXSID30674697 | [4-(Phenyl-BOC-aminomethyl)phenyl] boronic

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: B1(OC(C(O1)(C)C)(C)C)C2=CC=C(C=C2)CN(C3=CC=CC=C3)C(=O)OC(C)(C)C
• IUPAC Name: tert-butyl N-phenyl-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate
• InChIKey: YDCLTCJXOKINJZ-UHFFFAOYSA-N
• INCHI: 1S/C24H32BNO4/c1-22(2,3)28-21(27)26(20-11-9-8-10-12-20)17-18-13-15-19(16-14-18)25-29-23(4,5)24(6,7)30-25/h8-16H,17H2,1-7H3
• Isomeric SMILES: B1(OC(C(O1)(C)C)(C)C)C2=CC=C(C=C2)CN(C3=CC=CC=C3)C(=O)OC(C)(C)C
• PubChem CID: 46739064
• Molecular Weight: 409.3

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 Tertiary amines Oxacyclic compounds Organic metalloid salts 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 - Tertiary amine - Oxacycle - Organoheterocyclic compound - Organic metalloid salt - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic metalloid moeity - Organic oxide - Carbonyl group - Organic oxygen compound - Amine - 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: 409.300 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 409.242 Da
• Monoisotopic Mass: 409.242 Da
• Topological Polar Surface Area: 48.000 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 571.000
• 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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