Nebivolol - 10mM in DMSO , CAS No.118457-14-0

CAS: 118457-14-0 Cat. No.: N420812 Formula: C₂₂H₂₅F₂NO₄ Peso molecolare: 405.43 Numero EC: 601-527-4

GRADE & PURITY 10mM in DMSO

Synonyms

Levonebivolol|Nebivolol|118457-16-2|l-nebivolol|(-)-Nebivolol|Levonebivolol [INN]|118457-14-0|(-)-SSSR-nebivolol|(R,S,S,S)-nebivolol|R 67145|GMK2E335DQ|CHEBI:64020|UNII-GMK2E335DQ|(1S,1'S)-2,2'-iminobis{1-[(2R,2'S)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]eth

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Panoramica

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

Sinonimi

Levonebivolol | Nebivolol | 118457-16-2 | l-nebivolol | (-)-Nebivolol | Levonebivolol [INN] | 118457-14-0 | (-)-SSSR-nebivolol | (R,S,S,S)-nebivolol | R 67145 | GMK2E335DQ | CHEBI:64020 | UNII-GMK2E335DQ | (1S,1'S)-2,2'-iminobis{1-[(2R,2'S)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]eth

Specifiche e purezza

10mM in DMSO

Meccanismi biochimici e fisiologici

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

Condizioni di conservazione di stoccaggio

Store at -80°C

Spedito in

Dry ice packs + Cold packs

Questo prodotto richiede spedizione a catena fredda. I servizi di terra e altri servizi economici non sono disponibili.

Proprietà del prodotto

• ALogP: 3.557
• hba_count: 2
• Conteggio HBD: 3
• Legame rotabile: 6

Nomi e identificatori

• Pubchem Sid: 528771307
• Sorrisi canonici: 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
• Isomeri 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
• Peso molecolare: 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
• Descrizione: 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

Meccanismi d'azione

Proprietà chimiche e fisiche

• DMSO (mg/mL) Solubilità massima: 88
• DMSO (mM) Solubilità massima: 217.053498754409
• Acqua (mg/mL) Solubilità massima: -1
• Peso molecolare: 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