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

CAS: 1093659-90-5 Cat. No.: E647580 分子式: C₂₄H₁₇D₄F₂NO₃ 分子量: 413.45

グレード＆純度 ≥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

概要

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

仕様

同義語

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-(

仕様と純度

≥98%

生化学的・生理学的メカニズム

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

保管条件

Store at -20°C

入荷

Ice chest + Ice pads

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

純度

≥98%

名前と識別子

カノニカル・スマイル

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

異性体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]

分子量

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
    • 分類 Lactams
      • Subclass Beta lactams

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: 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
• 説明: 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

化学的性質と物理的性質

• 分子量: 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