Berlafenone , CAS No.18965-97-4

CAS: 18965-97-4 Cat. No.: B667930 Fórmula: C₁₉H₂₅NO₂ Peso molecular: 299.4

Synonyms

Berlafenone|Bipranol|Berlafenone [INN]|1-(tert-butylamino)-3-(2-phenylphenoxy)propan-2-ol|Berlafenonum|Berlafenona|Berlafenonum [INN-Latin]|Berlafenona [INN-Spanish]|bipranole|(+-)-1-(2-Biphenylyloxy)-3-(tert-butylamino)-2-propanol|1-(biphenyl-2-yloxy)-3-(tert-butylamino)propan-2-ol|(+/-)-1-(2-BIPHENYLYLOXY)-3-(TERT-BUTYLAMINO)-2-PROPANOL|1-[([1,1'-Biphenyl]-2-yl)oxy]-3-(tert-butylamino)propan-2-ol

Storage

Room temperature

Especificaciones

Sinónimos

Berlafenone | Bipranol | Berlafenone [INN] | 1-(tert-butylamino)-3-(2-phenylphenoxy)propan-2-ol | Berlafenonum | Berlafenona | Berlafenonum [INN-Latin] | Berlafenona [INN-Spanish] | bipranole | (+-)-1-(2-Biphenylyloxy)-3-(tert-butylamino)-2-propanol | 1-(biphenyl-2-yloxy)-3-(tert-butylamino)propan-2-ol | (+/-)-1-(2-BIPHENYLYLOXY)-3-(TERT- Show more

Condiciones de almacenamiento de almacenamiento

Room temperature

Propiedades del producto

ALogP

3.8

Nombres e identificadores

Sonrisas canónicas

CC(C)(C)NCC(COC1=CC=CC=C1C2=CC=CC=C2)O

IUPAC Name

1-(tert-butylamino)-3-(2-phenylphenoxy)propan-2-ol

InChIKey

DBHPVKNFKBKJCE-UHFFFAOYSA-N

INCHI

1S/C19H25NO2/c1-19(2,3)20-13-16(21)14-22-18-12-8-7-11-17(18)15-9-5-4-6-10-15/h4-12,16,20-21H,13-14H2,1-3H3

Isómeros SMILES

CC(C)(C)NCC(COC1=CC=CC=C1C2=CC=CC=C2)O

Peso molecular

299.4

Reaxy-Rn

1991122

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1991122&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Biphenyls and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Biphenyls and derivatives
• Alternative Parents: Phenoxy compounds Phenol ethers Alkyl aryl ethers Secondary alcohols 1,2-aminoalcohols Dialkylamines Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Biphenyl - Phenoxy compound - Phenol ether - Alkyl aryl ether - 1,2-aminoalcohol - Secondary alcohol - Secondary aliphatic amine - Secondary amine - Ether - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organopnictogen compound - Amine - Organic oxygen compound - Alcohol - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.
• 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

Objetivos asociados (humanos)

ADRB2 Tclin Beta-2 adrenergic receptor (1 Activities)

Discover Target: ADRB2

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

Mecanismos de acción

Propiedades químicas y físicas

• Peso molecular: 299.400 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 7
• Exact Mass: 299.189 Da
• Monoisotopic Mass: 299.189 Da
• Topological Polar Surface Area: 41.500 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 307.000
• 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