4-(1-Acetamidocyclopropyl)phenylboronic acid, pinacol ester - ≥96% , CAS No.1218789-39-9

CAS: 1218789-39-9 Cat. No.: A180310 Peso molecular: 301.2 PubChem CID: 46739664

GRADE & PURITY ≥96%

Synonyms

BS-21140 | MFCD12546573 | N-{1-[4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropyl}acetamide | AKOS015999305 | 1218789-39-9 | Acetamide, N-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropyl]- | 4-(1-Acetamidocyclopropyl)p

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

BS-21140 | MFCD12546573 | N-{1-[4-(4, 4, 5, 5-Tetramethyl-1, 3, 2-dioxaborolan-2-yl)phenyl]cyclopropyl}acetamide | AKOS015999305 | 1218789-39-9 | Acetamide, N-[1-[4-(4, 4, 5, 5-tetramethyl-1, 3, 2-dioxaborolan-2-yl)phenyl]cyclopropyl]- | 4-(1-Acetamidocyclopropyl)p

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)C3(CC3)NC(=O)C
• IUPAC Name: N-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropyl]acetamide
• InChIKey: KKDGCTCNAIFTNV-UHFFFAOYSA-N
• INCHI: 1S/C17H24BNO3/c1-12(20)19-17(10-11-17)13-6-8-14(9-7-13)18-21-15(2,3)16(4,5)22-18/h6-9H,10-11H2,1-5H3,(H,19,20)
• Isómeros SMILES: B1(OC(C(O1)(C)C)(C)C)C2=CC=C(C=C2)C3(CC3)NC(=O)C
• PubChem CID: 46739664
• Peso molecular: 301.2

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzene and substituted derivatives
• Alternative Parents: Dioxaborolanes Boronic acid esters Acetamides Secondary carboxylic acid amides Oxacyclic compounds Organic metalloid salts Organonitrogen compounds Organometalloid compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Monocyclic benzene moiety - Boronic acid ester - 1,3,2-dioxaborolane - Acetamide - Boronic acid derivative - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Oxacycle - Organic metalloid salt - Organoheterocyclic compound - Organic metalloid moeity - Organic nitrogen compound - Hydrocarbon derivative - Carbonyl group - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Organic oxide - Aromatic heteromonocyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 301.200 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 301.185 Da
• Monoisotopic Mass: 301.185 Da
• Topological Polar Surface Area: 47.600 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 435.000
• 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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