3-(N-Boc-aminomethyl)phenylboronic acid, pinacol ester - ≥98% , CAS No.832114-05-3

CAS: 832114-05-3 Cat. No.: N186806 Molecular Weight: 333.2 EC Number: 675-048-4

GRADE & PURITY ≥98%

Synonyms

3-(Boc-aminomethyl)phenylboronic Acid Pinacol Ester | FT-0648054 | Tert-butyl N-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate | 4-(AMINOSULFONYL)BENZENESULFONYLCHLORIDE | Z1741964488 | AMY23662 | EN300-781052 | tert-Butyl 3-(4,4

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

3-(Boc-aminomethyl)phenylboronic Acid Pinacol Ester | FT-0648054 | Tert-butyl N-[[3-(4, 4, 5, 5-tetramethyl-1, 3, 2-dioxaborolan-2-yl)phenyl]methyl]carbamate | 4-(AMINOSULFONYL)BENZENESULFONYLCHLORIDE | Z1741964488 | AMY23662 | EN300-781052 | tert-Butyl 3-(4, 4

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: B1(OC(C(O1)(C)C)(C)C)C2=CC(=CC=C2)CNC(=O)OC(C)(C)C
• IUPAC Name: tert-butyl N-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate
• InChIKey: ANBFXKONRFZJAO-UHFFFAOYSA-N
• INCHI: 1S/C18H28BNO4/c1-16(2,3)22-15(21)20-12-13-9-8-10-14(11-13)19-23-17(4,5)18(6,7)24-19/h8-11H,12H2,1-7H3,(H,20,21)
• Isomeric SMILES: B1(OC(C(O1)(C)C)(C)C)C2=CC(=CC=C2)CNC(=O)OC(C)(C)C
• Molecular Weight: 333.2
• Reaxy-Rn: 15617199
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=15617199&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzene and substituted derivatives
• 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: Monocyclic benzene moiety - Boronic acid ester - 1,3,2-dioxaborolane - Carbamic acid ester - Boronic acid derivative - Carbonic acid derivative - Oxacycle - Organic metalloid salt - Organoheterocyclic compound - Hydrocarbon derivative - Organic salt - Organooxygen compound - Organonitrogen compound - Organoboron compound - Organic nitrogen compound - Carbonyl group - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
• 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: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 333.211 Da
• Monoisotopic Mass: 333.211 Da
• Topological Polar Surface Area: 56.800 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 442.000
• 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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