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

CAS: 1093659-90-5 Cat. No.: E647580 분자식: C₂₄H₁₇D₄F₂NO₃ 분자량: 413.45

등급 & 순도 ≥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

개요

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

사양

동의어

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-(

사양 및 순도

≥98%

생화학 및 생리적 메커니즘

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

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

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순수함

≥98%

이름과 식별자

정식 스마일

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

이성체 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]

분자량

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
    • 분류 Lactams
      • Subclass Beta lactams

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: 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
• 설명: 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

화학 및 물리적 특성

• 분자량: 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