4-Amino-3-methoxycarbonylphenylboronic Acid Pinacol Ester - ≥97% , CAS No.363185-87-9

CAS: 363185-87-9 Cat. No.: M679032 Molecular Weight: 277.13 EC Number: 892-841-2 PubChem CID: 45790067

GRADE & PURITY ≥97%

Synonyms

2-AMino-5-(4,4,5,5-tetraMethyl-1,3,2-dioxaborolan-2-yl)benzoicacidMethylester | Methyl2-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)

Storage

Store at 2-8°C,Protected from light,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

2-AMino-5-(4, 4, 5, 5-tetraMethyl-1, 3, 2-dioxaborolan-2-yl)benzoicacidMethylester | Methyl2-amino-5-(4, 4, 5, 5-tetramethyl-1, 3, 2-dioxaborolan-2-yl)

Specifications & Purity

≥97%

Storage

Store at 2-8°C, Protected from light, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥97%

Names and Identifiers

• Canonical Smiles: B1(OC(C(O1)(C)C)(C)C)C2=CC(=C(C=C2)N)C(=O)OC
• IUPAC Name: methyl 2-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
• InChIKey: DQZPCTKBZUCRNT-UHFFFAOYSA-N
• INCHI: 1S/C14H20BNO4/c1-13(2)14(3,4)20-15(19-13)9-6-7-11(16)10(8-9)12(17)18-5/h6-8H,16H2,1-5H3
• Isomeric SMILES: B1(OC(C(O1)(C)C)(C)C)C2=CC(=C(C=C2)N)C(=O)OC
• PubChem CID: 45790067
• Molecular Weight: 277.13

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoic acid esters
• Alternative Parents: Aminobenzoic acids and derivatives Benzoyl derivatives Aniline and substituted anilines Vinylogous amides Methyl esters Dioxaborolanes Boronic acid esters Amino acids and derivatives Oxacyclic compounds Organic metalloid salts Primary amines Organooxygen compounds Organometalloid compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aminobenzoic acid or derivatives - Benzoate ester - Benzoyl - Aniline or substituted anilines - Boronic acid ester - 1,3,2-dioxaborolane - Methyl ester - Vinylogous amide - Amino acid or derivatives - Boronic acid derivative - Carboxylic acid ester - Oxacycle - Carboxylic acid derivative - Organic metalloid salt - Organoheterocyclic compound - Organooxygen compound - Organonitrogen compound - Organic metalloid moeity - Organic nitrogen compound - Hydrocarbon derivative - Amine - Organic oxide - Organic oxygen compound - Primary amine - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.
• 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: 277.130 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 277.149 Da
• Monoisotopic Mass: 277.149 Da
• Topological Polar Surface Area: 70.800 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 369.000
• 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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