Ethyl (3-boronobenzoylamino)acetate - ≥98% , CAS No.1072945-97-1

CAS: 1072945-97-1 Cat. No.: E179199 Molecular Weight: 251

GRADE & PURITY ≥98%

Synonyms

(3-((2-Ethoxy-2-oxoethyl)carbamoyl)phenyl)boronicacid | MFCD09878356 | [3-[(2-ethoxy-2-oxoethyl)carbamoyl]phenyl]boronic acid | Ethyl N-(3-boronobenzoyl)glycinate | BS-25190 | AKOS015833580 | ethyl ((3-boronobenzoylamino)acetate | (3-((2-Ethoxy-2-oxoethyl

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

(3-((2-Ethoxy-2-oxoethyl)carbamoyl)phenyl)boronicacid | MFCD09878356 | [3-[(2-ethoxy-2-oxoethyl)carbamoyl]phenyl]boronic acid | Ethyl N-(3-boronobenzoyl)glycinate | BS-25190 | AKOS015833580 | ethyl ((3-boronobenzoylamino)acetate | (3-((2-Ethoxy-2-oxoethyl

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: B(C1=CC(=CC=C1)C(=O)NCC(=O)OCC)(O)O
• IUPAC Name: [3-[(2-ethoxy-2-oxoethyl)carbamoyl]phenyl]boronic acid
• InChIKey: WUHXILDYIOTKOQ-UHFFFAOYSA-N
• INCHI: 1S/C11H14BNO5/c1-2-18-10(14)7-13-11(15)8-4-3-5-9(6-8)12(16)17/h3-6,16-17H,2,7H2,1H3,(H,13,15)
• Isomeric SMILES: B(C1=CC(=CC=C1)C(=O)NCC(=O)OCC)(O)O
• Molecular Weight: 251
• Reaxy-Rn: 40902400
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=40902400&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Benzamides
          • Level6 Hippuric acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Benzamides
• Direct Parent: Hippuric acids and derivatives
• Alternative Parents: N-acyl-alpha amino acids and derivatives Alpha amino acid esters Benzoyl derivatives Secondary carboxylic acid amides Carboxylic acid esters Boronic acids Organic metalloid salts Monocarboxylic acids and derivatives Organonitrogen compounds Organometalloid compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alpha-amino acid ester - Hippuric acid or derivatives - N-acyl-alpha amino acid or derivatives - Alpha-amino acid or derivatives - Benzoyl - Boronic acid derivative - Boronic acid - Carboxamide group - Carboxylic acid ester - Secondary carboxylic acid amide - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic metalloid salt - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organic oxygen compound - Organic metalloid moeity - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as hippuric acids and derivatives. These are compounds containing a hippuric acid or a derivative, with a structure characterized the presence of a benzoyl group linked to the N-terminal of a glycine.
• 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: 251.050 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 251.097 Da
• Monoisotopic Mass: 251.097 Da
• Topological Polar Surface Area: 95.900 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 297.000
• 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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