N,N-Dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanamide - ≥98% , CAS No.134892-18-5

CAS: 134892-18-5 Cat. No.: N290819 Molecular Weight: 144.97

GRADE & PURITY ≥98%

Synonyms

AS-55079 | 1,3,2-dioxaborolane-2-propanamide, N,N,4,4,5,5-hexamethyl- | AKOS028111609 | SCHEMBL15299965 | 3-(N,N-DIMETHYLAMINO)-3-OXOPROPYLBORONIC ACID PINACOL ESTER | W13749 | MFCD10700156 | N,N-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pro

Storage

Room temperature

Specifications

Synonyms

AS-55079 | 1, 3, 2-dioxaborolane-2-propanamide, N, N, 4, 4, 5, 5-hexamethyl- | AKOS028111609 | SCHEMBL15299965 | 3-(N, N-DIMETHYLAMINO)-3-OXOPROPYLBORONIC ACID PINACOL ESTER | W13749 | MFCD10700156 | N, N-dimethyl-3-(4, 4, 5, 5-tetramethyl-1, 3, 2-dioxaborolan-2-yl)pro

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: B1(OC(C(O1)(C)C)(C)C)CCC(=O)N(C)C
• IUPAC Name: N,N-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanamide
• InChIKey: XDDPXJJXCIJTGH-UHFFFAOYSA-N
• INCHI: 1S/C11H22BNO3/c1-10(2)11(3,4)16-12(15-10)8-7-9(14)13(5)6/h7-8H2,1-6H3
• Isomeric SMILES: B1(OC(C(O1)(C)C)(C)C)CCC(=O)N(C)C
• Molecular Weight: 144.97
• Reaxy-Rn: 18882302
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=18882302&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Boronic acid derivatives
      • Subclass Boronic acid esters

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Boronic acid derivatives
• Subclass: Boronic acid esters
• Intermediate Tree Nodes: Not available
• Direct Parent: Boronic acid esters
• Alternative Parents: Tertiary carboxylic acid amides Dioxaborolanes Oxacyclic compounds Organic metalloid salts Organopnictogen compounds Organonitrogen compounds Organic oxides Monoalkylboranes Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Boronic acid ester - 1,3,2-dioxaborolane - Tertiary carboxylic acid amide - Carboxamide group - Carboxylic acid derivative - Organoheterocyclic compound - Organic metalloid salt - Oxacycle - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organic salt - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organoboron compound - Alkylborane - Monoalkylborane - Organic oxygen compound - Carbonyl group - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as boronic acid esters. These are compounds comprising the boronic acid ester functional group RN(X)OR' (R,R'=alkyl, aryl; X= any O, N, Hal residue).
• 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: 227.110 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 227.169 Da
• Monoisotopic Mass: 227.169 Da
• Topological Polar Surface Area: 38.800 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 260.000
• 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

XLogP3