Nebivolol - ≥98% , CAS No.118457-14-0

CAS: 118457-14-0 Cat. No.: N413324 Formule: C₂₂H₂₅F₂NO₄ Poids moléculaire: 405.43 Numéro CE: 601-527-4

GRADE & PURITY ≥98%

Synonyms

R 065824 | HMS3648I14 | l-nebivolol | (-)-Nebivolol; Levonebivolol; l-Nebivolol | (+/-)[R*,S*,S*,S*]-alpha,alpha'-[imino-bis (methylene)] bis [6-fluoro-3,4-dihydro-2H-1-benzopyran-2-methanol] | [2R,alphaS,2'S,alpha'S]-alpha,alpha'-[imino-bis(methylene)]bi

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Vue d’ensemble

Information

Nebivolol Nebivolol (Bystolic) is a β1 receptor blocker with nitric oxide-potentiating vasodilatory effect used in treatment of hypertension and also for left ventricular failure.

Specifications

Synonymes

R 065824 | HMS3648I14 | l-nebivolol | (-)-Nebivolol; Levonebivolol; l-Nebivolol | (+/-)[R*,S*,S*,S*]-alpha,alpha'-[imino-bis (methylene)] bis [6-fluoro-3,4-dihydro-2H-1-benzopyran-2-methanol] | [2R,alphaS,2'S,alpha'S]-alpha,alpha'-[imino-bis(methylene)]bi

Spécifications et pureté

≥98%

Mécanismes biochimiques et physiologiques

Nebivolol (Bystolic) is a β1 receptor blocker with nitric oxide-potentiating vasodilatory effect used in treatment of hypertension and also for left ventricular failure.

Conditions de stockage de stockage

Store at -20°C

Expédié en

Ice chest + Ice pads

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Pureté

≥98%

Propriétés du produit

ALogP

3.557

hba_count

2

Nombre de HBD

3

Liaison rotative

6

Noms et identifiants

Pubchem Sid

504764963

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504764963

Sourires canoniques

C1CC2=C(C=CC(=C2)F)OC1C(CNCC(C3CCC4=C(O3)C=CC(=C4)F)O)O

IUPAC Name

(1S)-1-[(2R)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]-2-[[(2S)-2-[(2S)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]-2-hydroxyethyl]amino]ethanol

InChIKey

KOHIRBRYDXPAMZ-YHDSQAASSA-N

INCHI

1S/C22H25F2NO4/c23-15-3-7-19-13(9-15)1-5-21(28-19)17(26)11-25-12-18(27)22-6-2-14-10-16(24)4-8-20(14)29-22/h3-4,7-10,17-18,21-22,25-27H,1-2,5-6,11-12H2/t17-,18-,21-,22+/m0/s1

Isomères SMILES

C1CC2=C(C=CC(=C2)F)O[C@H]1[C@H](CNC[C@@H]([C@@H]3CCC4=C(O3)C=CC(=C4)F)O)O

Poids moléculaire

405.43

Reaxy-Rn

8729344

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=8729344&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Benzopyrans
      • Subclass 1-benzopyrans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Benzopyrans
• Subclass: 1-benzopyrans
• Intermediate Tree Nodes: Not available
• Direct Parent: 1-benzopyrans
• Alternative Parents: Aralkylamines Alkyl aryl ethers Benzenoids Aryl fluorides Secondary alcohols 1,2-aminoalcohols Oxacyclic compounds Dialkylamines Organopnictogen compounds Organofluorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1-benzopyran - Alkyl aryl ether - Aralkylamine - Aryl fluoride - Aryl halide - Benzenoid - 1,2-aminoalcohol - Secondary alcohol - Oxacycle - Secondary amine - Secondary aliphatic amine - Ether - Hydrocarbon derivative - Organofluoride - Organohalogen compound - Organonitrogen compound - Organooxygen compound - Alcohol - Organic oxygen compound - Amine - Organopnictogen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 1-benzopyrans. These are organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 1-position.
• External Descriptors: 2,2'-iminobis[1-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)ethanol]

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

Mécanismes d'action

Propriétés chimiques et physiques

• Solubilité: Solubility (25°C) In vitro DMSO: 88 mg/mL (217.05 mM)
• DMSO (mg/mL) Solubilité maximale: 88
• DMSO (mM) Solubilité maximale: 217.053498754409
• Eau (mg/mL) Solubilité maximale: -1
• Poids moléculaire: 405.400 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 6
• Exact Mass: 405.175 Da
• Monoisotopic Mass: 405.175 Da
• Topological Polar Surface Area: 71.000 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 483.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 4
• 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