3-Acetamido-4-carboxyphenylboronic acid, pinacol ester - ≥96% , CAS No.1218789-96-8

CAS: 1218789-96-8 Cat. No.: A180340 Peso molecular: 305.1 PubChem CID: 53217151

GRADE & PURITY ≥96%

Synonyms

BS-21150 | MFCD13195757 | A891368 | 2-Acetamido-4-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)benzoic acid | AKOS015837969 | DTXSID30682252 | Benzoic acid, 2-(acetylamino)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)- | 2-ACETAMIDO-4-(4,4,5,5-TETRAME

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

BS-21150 | MFCD13195757 | A891368 | 2-Acetamido-4-(4, 4, 5, 5-tetramethyl-[1, 3, 2]dioxaborolan-2-yl)benzoic acid | AKOS015837969 | DTXSID30682252 | Benzoic acid, 2-(acetylamino)-4-(4, 4, 5, 5-tetramethyl-1, 3, 2-dioxaborolan-2-yl)- | 2-ACETAMIDO-4-(4, 4, 5, 5-TETRAME

Especificaciones y pureza

≥96%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥96%

Nombres e identificadores

• Sonrisas canónicas: B1(OC(C(O1)(C)C)(C)C)C2=CC(=C(C=C2)C(=O)O)NC(=O)C
• IUPAC Name: 2-acetamido-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid
• InChIKey: BRFHFUAKKXPWLC-UHFFFAOYSA-N
• INCHI: 1S/C15H20BNO5/c1-9(18)17-12-8-10(6-7-11(12)13(19)20)16-21-14(2,3)15(4,5)22-16/h6-8H,1-5H3,(H,17,18)(H,19,20)
• Isómeros SMILES: B1(OC(C(O1)(C)C)(C)C)C2=CC(=C(C=C2)C(=O)O)NC(=O)C
• PubChem CID: 53217151
• Peso molecular: 305.1

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Acylaminobenzoic acid and derivatives
• Alternative Parents: Acetanilides Benzoic acids N-acetylarylamines Benzoyl derivatives Vinylogous amides Acetamides Dioxaborolanes Boronic acid esters Secondary carboxylic acid amides Oxacyclic compounds Organic metalloid salts Carboxylic acids Carbonyl compounds Hydrocarbon derivatives Organic oxides Organometalloid compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Acylaminobenzoic acid or derivatives - Acetanilide - Benzoic acid - N-acetylarylamine - Anilide - Benzoyl - N-arylamide - Boronic acid ester - 1,3,2-dioxaborolane - Vinylogous amide - Acetamide - Boronic acid derivative - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid - Carboxylic acid derivative - Oxacycle - Organic metalloid salt - Organoheterocyclic compound - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organic metalloid moeity - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organic nitrogen compound - Organopnictogen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as acylaminobenzoic acid and derivatives. These are derivatives of amino benzoic acid derivatives where the amine group is N-acylated.
• 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

Propiedades químicas y físicas

• Peso molecular: 305.140 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 305.143 Da
• Monoisotopic Mass: 305.143 Da
• Topological Polar Surface Area: 84.900 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 449.000
• 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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