3-Amino-5-methoxycarbonylphenylboronic acid, HCl - ≥97% , CAS No.380430-56-8

CAS: 380430-56-8 Cat. No.: A184147 Molecular Weight: 231.4 EC Number: 685-573-0

GRADE & PURITY ≥97%

Synonyms

(3-Amino-5-(methoxycarbonyl)phenyl)boronic acid hydrochloride | (3-Amino-5-(methoxycarbonyl)phenyl)-boronic acid hydrochloride | [3-Amino-5-(methoxycarbonyl)phenyl]boronic acid--hydrogen chloride (1/1) | SY024941 | 3-Amino-5-methoxycarbonylphenylboronic a

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

(3-Amino-5-(methoxycarbonyl)phenyl)boronic acid hydrochloride | (3-Amino-5-(methoxycarbonyl)phenyl)-boronic acid hydrochloride | [3-Amino-5-(methoxycarbonyl)phenyl]boronic acid--hydrogen chloride (1/1) | SY024941 | 3-Amino-5-methoxycarbonylphenylboronic a

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: B(C1=CC(=CC(=C1)N)C(=O)OC)(O)O.Cl
• IUPAC Name: (3-amino-5-methoxycarbonylphenyl)boronic acid;hydrochloride
• InChIKey: NOMZZWSCDMMVAF-UHFFFAOYSA-N
• INCHI: 1S/C8H10BNO4.ClH/c1-14-8(11)5-2-6(9(12)13)4-7(10)3-5;/h2-4,12-13H,10H2,1H3;1H
• Isomeric SMILES: B(C1=CC(=CC(=C1)N)C(=O)OC)(O)O.Cl
• Molecular Weight: 231.4
• Reaxy-Rn: 37839110
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=37839110&ln=

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 Methyl esters Boronic acids Amino acids and derivatives Organic metalloid salts Primary amines Organooxygen compounds Organometalloid compounds Organic zwitterions Organic oxides Organic chloride salts Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Aminobenzoic acid or derivatives - Benzoate ester - Benzoyl - Aniline or substituted anilines - Methyl ester - Amino acid or derivatives - Boronic acid derivative - Boronic acid - Carboxylic acid ester - Organic metalloid salt - Carboxylic acid derivative - Amine - Organooxygen compound - Organonitrogen compound - Organic metalloid moeity - Primary amine - Organic zwitterion - Hydrochloride - Organic chloride salt - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Aromatic homomonocyclic 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: 231.440 g/mol
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 231.047 Da
• Monoisotopic Mass: 231.047 Da
• Topological Polar Surface Area: 92.800 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 212.000
• 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: 2

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