(2-(((tert-Butoxycarbonyl)amino)methyl)-5-nitrophenyl)boronic acid - ≥95% , CAS No.1217500-84-9

CAS: 1217500-84-9 Cat. No.: T963380 Molecular Weight: 296.090

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: B(C1=C(C=CC(=C1)[N+](=O)[O-])CNC(=O)OC(C)(C)C)(O)O
• IUPAC Name: [2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-nitrophenyl]boronic acid
• InChIKey: FAENNTMTCLWTMZ-UHFFFAOYSA-N
• INCHI: 1S/C12H17BN2O6/c1-12(2,3)21-11(16)14-7-8-4-5-9(15(19)20)6-10(8)13(17)18/h4-6,17-18H,7H2,1-3H3,(H,14,16)
• Molecular Weight: 296.090

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Nitrobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrobenzenes
• Alternative Parents: Nitroaromatic compounds Carbamate esters Boronic acids Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organic metalloid salts Organonitrogen compounds Organometalloid compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzene - Nitroaromatic compound - Carbamic acid ester - Boronic acid derivative - Boronic acid - C-nitro compound - Organic nitro compound - Organic oxoazanium - Organic metalloid salt - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organic metalloid moeity - Hydrocarbon derivative - Organic oxygen compound - Carbonyl group - Organic oxide - Organic salt - Organic cation - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as nitrobenzenes. These are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro group.
• 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: 296.090 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 296.118 Da
• Monoisotopic Mass: 296.118 Da
• Topological Polar Surface Area: 125.000 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 379.000
• 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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