Ritobegron , Beta-3 adrenergic receptor agonist, CAS No.255734-04-4, Beta-3 adrenergic receptor agonist

CAS: 255734-04-4 Cat. No.: R671044 Fórmula: C₂₁H₂₇NO₅ Peso molecular: 373.4 PubChem CID: 9820882

Synonyms

Ritobegron|(4-(2-(((1R,2S)-1-Hydroxy-1-(4-hydroxyphenyl)propan-2-yl)amino)ethyl)-2,5-dimethylphenoxy)acetic acid|KUC-7322|2-[4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]-2,5-dimethylphenoxy]acetic acid|Ritobegron [INN]|2-(4-(2-((2-hydroxy-2-(4-hydroxyphenyl)-1-methylethyl)amino)ethyl)-2,5-dimethylphenyloxy)acetic acid|2-(4-(2-(((1R,2S)-1-Hydroxy-1-(4-hydroxyphenyl)propan-2-yl)amino)ethyl)-2,5-dimethylphenoxy)acetic acid

Storage

Room temperature

Especificaciones

Sinónimos

Ritobegron | (4-(2-(((1R,2S)-1-Hydroxy-1-(4-hydroxyphenyl)propan-2-yl)amino)ethyl)-2,5-dimethylphenoxy)acetic acid | KUC-7322 | 2-[4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]-2,5-dimethylphenoxy]acetic acid | Ritobegron [INN] | 2-(4-(2-((2-hydroxy-2-(4-hydroxyphenyl)-1-methylethyl)amino)ethyl)-2,5-dimethylphenylox Show more

Condiciones de almacenamiento de almacenamiento

Room temperature

Tipo de acción

AGONIST

Mecanismo de acción

Beta-3 adrenergic receptor agonist

Propiedades del producto

ALogP

0.7

Nombres e identificadores

Sonrisas canónicas

CC1=CC(=C(C=C1OCC(=O)O)C)CCNC(C)C(C2=CC=C(C=C2)O)O

IUPAC Name

2-[4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]-2,5-dimethylphenoxy]acetic acid

InChIKey

VMMYRRFPMAGXNP-BTYIYWSLSA-N

INCHI

1S/C21H27NO5/c1-13-11-19(27-12-20(24)25)14(2)10-17(13)8-9-22-15(3)21(26)16-4-6-18(23)7-5-16/h4-7,10-11,15,21-23,26H,8-9,12H2,1-3H3,(H,24,25)/t15-,21-/m0/s1

Isómeros SMILES

CC1=CC(=C(C=C1OCC(=O)O)C)CCN[C@@H](C)[C@@H](C2=CC=C(C=C2)O)O

PubChem CID

9820882

Peso molecular

373.4

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Phenoxyacetic acid derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Phenoxyacetic acid derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenoxyacetic acid derivatives
• Alternative Parents: Phenethylamines Phenylpropanes p-Xylenes Phenoxy compounds Phenol ethers 1-hydroxy-2-unsubstituted benzenoids Alkyl aryl ethers Aralkylamines 1,2-aminoalcohols Amino acids Secondary alcohols Dialkylamines Carboxylic acids Monocarboxylic acids and derivatives Hydrocarbon derivatives Carbonyl compounds Aromatic alcohols Organic oxides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenoxyacetate - Phenethylamine - Phenylpropane - Phenoxy compound - Phenol ether - P-xylene - Xylene - Alkyl aryl ether - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Aralkylamine - 1,2-aminoalcohol - Amino acid or derivatives - Amino acid - Secondary alcohol - Secondary amine - Carboxylic acid derivative - Carboxylic acid - Secondary aliphatic amine - Ether - Monocarboxylic acid or derivatives - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Organic oxide - Carbonyl group - Alcohol - Hydrocarbon derivative - Aromatic alcohol - Amine - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenoxyacetic acid derivatives. These are compounds containing an anisole where the methane group is linked to an acetic acid or a derivative.
• 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

Mecanismos de acción

Propiedades químicas y físicas

• Peso molecular: 373.400 g/mol
• XLogP3: 0.700
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 9
• Exact Mass: 373.189 Da
• Monoisotopic Mass: 373.189 Da
• Topological Polar Surface Area: 99.000 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 452.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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

Preguntas frecuentes

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 255734-04-4, the molecular formula is C21H27NO5, and the molecular weight is 373.4 g/mol. InChIKey VMMYRRFPMAGXNP-BTYIYWSLSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.