Carbuterol - ≥95% , CAS No.34866-47-2

CAS: 34866-47-2 Cat. No.: C1063143 Número EC: 252-257-5 PubChem CID: 36976

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

Sonrisas canónicas

CC(C)(C)NCC(C1=CC(=C(C=C1)O)NC(=O)N)O

IUPAC Name

[5-[2-(tert-butylamino)-1-hydroxyethyl]-2-hydroxyphenyl]urea

InChIKey

KEMXXQOFIRIICG-UHFFFAOYSA-N

INCHI

1S/C13H21N3O3/c1-13(2,3)15-7-11(18)8-4-5-10(17)9(6-8)16-12(14)19/h4-6,11,15,17-18H,7H2,1-3H3,(H3,14,16,19)

Isómeros SMILES

CC(C)(C)NCC(C1=CC(=C(C=C1)O)NC(=O)N)O

CAS alternativo

34866-47-2,34866-46-1 (mono-hydrochloride)

PubChem CID

36976

Términos de entrada MeSH

(5-(2-(tert-butylamino)-1-hydroxyethyl)-2-hydroxyphenyl)urea;carbuterol;carbuterol monohydrochloride;carbuterol monohydrochloride, (+)-isomer;carbuterol monohydrochloride, (-)-isomer;SK and F 40,383-A;SK and F 40383;SK and F-40,383-A;SK and F-40383;SKF 40

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass N-phenylureas

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: N-phenylureas
• Intermediate Tree Nodes: Not available
• Direct Parent: N-phenylureas
• Alternative Parents: Aralkylamines 1-hydroxy-2-unsubstituted benzenoids Ureas Secondary alcohols 1,2-aminoalcohols Dialkylamines Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds Aromatic alcohols
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: N-phenylurea - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Aralkylamine - 1,2-aminoalcohol - Carbonic acid derivative - Secondary alcohol - Urea - Secondary aliphatic amine - Secondary amine - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Amine - Alcohol - Aromatic alcohol - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as n-phenylureas. These are compounds containing a N-phenylurea moiety, which is structurally characterized by a phenyl group linked to one nitrogen atom of a urea group.
• 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: 267.320 g/mol
• XLogP3: -0.100
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 267.158 Da
• Monoisotopic Mass: 267.158 Da
• Topological Polar Surface Area: 108.000 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 304.000
• 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: 1