Brombuterol hydrochloride - analytical standard , CAS No.21912-49-2

CAS: 21912-49-2 Cat. No.: B114249 Molecular Weight: 402.55

GRADE & PURITY Analytical standard

Synonyms

SCHEMBL10617295 | AKOS040756075 | Brombuterol hydrochloride | Benzenemethanol,4-amino-3,5-dibromo-alpha-[[(1,1-dimethylethyl)amino]methyl]-,hydrochloride | 1-(4-Amino-3,5-dibromophenyl)-2-(tert-butylamino)ethan-1-ol--hydrogen chloride (1/1) | J-014353 | 1

Storage

Room temperature

Shipped In

Normal

Overview

Brombuterol was detected as a β-agonist residue in foodstuffs sourced from animal meats.

Specifications

Synonyms

SCHEMBL10617295 | AKOS040756075 | Brombuterol hydrochloride | Benzenemethanol, 4-amino-3, 5-dibromo-alpha-[[(1, 1-dimethylethyl)amino]methyl]-, hydrochloride | 1-(4-Amino-3, 5-dibromophenyl)-2-(tert-butylamino)ethan-1-ol--hydrogen chloride (1/1) | J-014353 | 1

Specifications & Purity

analytical standard

Storage

Room temperature

Shipped In

Normal

Grade

Analytical standard

Action Type

AGONIST

Names and Identifiers

• Canonical Smiles: CC(C)(C)NCC(C1=CC(=C(C(=C1)Br)N)Br)O.Cl
• IUPAC Name: 1-(4-amino-3,5-dibromophenyl)-2-(tert-butylamino)ethanol;hydrochloride
• InChIKey: XGPFKIAOVSGRSY-UHFFFAOYSA-N
• INCHI: 1S/C12H18Br2N2O.ClH/c1-12(2,3)16-6-10(17)7-4-8(13)11(15)9(14)5-7;/h4-5,10,16-17H,6,15H2,1-3H3;1H
• Isomeric SMILES: CC(C)(C)NCC(C1=CC(=C(C(=C1)Br)N)Br)O.Cl
• Molecular Weight: 402.55
• Reaxy-Rn: 6880868
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=6880868&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Aniline and substituted anilines

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Aniline and substituted anilines
• Intermediate Tree Nodes: Not available
• Direct Parent: 2-bromoanilines
• Alternative Parents: Bromobenzenes Aralkylamines Aryl bromides Secondary alcohols 1,2-aminoalcohols Dialkylamines Primary amines Organobromides Hydrochlorides Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 2-bromoaniline - Bromobenzene - Aralkylamine - Halobenzene - Aryl bromide - Aryl halide - 1,2-aminoalcohol - Secondary alcohol - Secondary aliphatic amine - Secondary amine - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organobromide - Organohalogen compound - Primary amine - Aromatic alcohol - Hydrochloride - Hydrocarbon derivative - Organic oxygen compound - Amine - Alcohol - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 2-bromoanilines. These are organic compounds that contain an aniline carrying a bromine atom at the C2-position.
• 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: 402.550 g/mol
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 401.953 Da
• Monoisotopic Mass: 399.955 Da
• Topological Polar Surface Area: 58.300 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 233.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 2

XLogP3