Ezetimibe-d4 - ≥98% , CAS No.1093659-90-5

CAS: 1093659-90-5 Cat. No.: E647580 Formula: C₂₄H₁₇D₄F₂NO₃ Peso molecolare: 413.45

QUALITÀ & PUREZZA ≥98%

Synonyms

Sch-58235-d4 | (3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-hydroxyphenyl)-1-(2,3,5,6-tetradeuterio-4-fluorophenyl)azetidin-2-one | 1093659-90-5 | HY-17376S | AKOS030526248 | Ezetimibe D4 | Ezetimibe-d4 | (3R,4S)-1-(4-Fluorophenyl)-3-[(3S)-3-(

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Panoramica

Ezetimibe-d 4 is the deuterium labeled Ezetimibe. Ezetimibe is a Niemann-Pick C1-like1 (NPC1L1) inhibitor, and is a potent Nrf2 activator.

Form:Solid

Specifiche

Sinonimi

Sch-58235-d4 | (3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-hydroxyphenyl)-1-(2,3,5,6-tetradeuterio-4-fluorophenyl)azetidin-2-one | 1093659-90-5 | HY-17376S | AKOS030526248 | Ezetimibe D4 | Ezetimibe-d4 | (3R,4S)-1-(4-Fluorophenyl)-3-[(3S)-3-(

Specifiche e purezza

≥98%

Meccanismi biochimici e fisiologici

Ezetimibe-d 4 is the deuterium labeled Ezetimibe. Ezetimibe is a Niemann-Pick C1-like1 (NPC1L1) inhibitor, and is a potent Nrf2 activator.

Condizioni di conservazione di stoccaggio

Store at -20°C

Spedito in

Ice chest + Ice pads

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

Purezza

≥98%

Nomi e identificatori

Sorrisi canonici

C1=CC(=CC=C1C2C(C(=O)N2C3=CC=C(C=C3)F)CCC(C4=CC=C(C=C4)F)O)O

IUPAC Name

(3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-hydroxyphenyl)-1-(2,3,5,6-tetradeuterio-4-fluorophenyl)azetidin-2-one

InChIKey

OLNTVTPDXPETLC-ARVCERDTSA-N

INCHI

1S/C24H21F2NO3/c25-17-5-1-15(2-6-17)22(29)14-13-21-23(16-3-11-20(28)12-4-16)27(24(21)30)19-9-7-18(26)8-10-19/h1-12,21-23,28-29H,13-14H2/t21-,22+,23-/m1/s1/i7D,8D,9D,10D

Isomeri SMILES

[2H]C1=C(C(=C(C(=C1N2[C@@H]([C@H](C2=O)CC[C@@H](C3=CC=C(C=C3)F)O)C4=CC=C(C=C4)O)[2H])[2H])F)[2H]

Peso molecolare

413.45

Reaxy-Rn

11745669

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=11745669&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Lactams
      • Subclass Beta lactams

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Lactams
• Subclass: Beta lactams
• Intermediate Tree Nodes: Not available
• Direct Parent: Monobactams
• Alternative Parents: Phenylazetidines Fluorobenzenes 1-hydroxy-2-unsubstituted benzenoids Aryl fluorides Tertiary carboxylic acid amides Secondary alcohols Azacyclic compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Aromatic alcohols
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Monobactam - 1-phenylazetidine - 2-phenylazetidine - 1-hydroxy-2-unsubstituted benzenoid - Halobenzene - Fluorobenzene - Phenol - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Tertiary carboxylic acid amide - Azetidine - Secondary alcohol - Carboxamide group - Azacycle - Carboxylic acid derivative - Alcohol - Organohalogen compound - Organofluoride - Organonitrogen compound - Organooxygen compound - Aromatic alcohol - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as monobactams. These are compounds comprising beta-lactam ring is alone and not fused to another ring.
• 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

Proprietà chimiche e fisiche

• Peso molecolare: 413.400 g/mol
• XLogP3: 4.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 413.174 Da
• Monoisotopic Mass: 413.174 Da
• Topological Polar Surface Area: 60.800 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 567.000
• Isotope Atom Count: 4
• Defined Atom Stereocenter Count: 3
• 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