Ezetimibe Tetrahydropyran Impurity - ≥98% , CAS No.1296129-15-1

CAS: 1296129-15-1 Cat. No.: E357349 Molecular Weight: 409.43

GRADE & PURITY ≥98%

Synonyms

(2R,3R,6S)-N,6-Bis(4-fluorophenyl)tetrahydro-2-(4-hydroxyphenyl)-2H-pyran-3-carboxamide | Ezetimibe Tetrahydropyran Impurity | (2R,3R,6S)-N,6-Bis(4-fluorophenyl)-2-(4-hydroxyphenyl)oxane-3-carboxamide | 2H-Pyran-3-carboxamide, N,6-bis(4-fluorophenyl)tetra

Storage

Store at 2-8°C,Protected from light

Shipped In

Wet ice

Specifications

Synonyms

(2R, 3R, 6S)-N, 6-Bis(4-fluorophenyl)tetrahydro-2-(4-hydroxyphenyl)-2H-pyran-3-carboxamide | Ezetimibe Tetrahydropyran Impurity | (2R, 3R, 6S)-N, 6-Bis(4-fluorophenyl)-2-(4-hydroxyphenyl)oxane-3-carboxamide | 2H-Pyran-3-carboxamide, N, 6-bis(4-fluorophenyl)tetra

Specifications & Purity

≥98%

Storage

Store at 2-8°C, Protected from light

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504772095
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504772095
• Canonical Smiles: C1CC(OC(C1C(=O)NC2=CC=C(C=C2)F)C3=CC=C(C=C3)O)C4=CC=C(C=C4)F
• IUPAC Name: (2R,3R,6S)-N,6-bis(4-fluorophenyl)-2-(4-hydroxyphenyl)oxane-3-carboxamide
• InChIKey: IBDXWUJVRNPFPE-VJBWXMMDSA-N
• INCHI: 1S/C24H21F2NO3/c25-17-5-1-15(2-6-17)22-14-13-21(23(30-22)16-3-11-20(28)12-4-16)24(29)27-19-9-7-18(26)8-10-19/h1-12,21-23,28H,13-14H2,(H,27,29)/t21-,22+,23+/m1/s1
• Isomeric SMILES: C1C[C@H](O[C@H]([C@@H]1C(=O)NC2=CC=C(C=C2)F)C3=CC=C(C=C3)O)C4=CC=C(C=C4)F
• Molecular Weight: 409.43
• Reaxy-Rn: 47464836
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=47464836&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Anilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Not available
• Direct Parent: Anilides
• Alternative Parents: N-arylamides Fluorobenzenes 1-hydroxy-2-unsubstituted benzenoids Oxanes Aryl fluorides Secondary carboxylic acid amides Oxacyclic compounds Dialkyl ethers Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Anilide - N-arylamide - 1-hydroxy-2-unsubstituted benzenoid - Fluorobenzene - Halobenzene - Phenol - Aryl fluoride - Aryl halide - Oxane - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Dialkyl ether - Ether - Oxacycle - Organoheterocyclic compound - Carbonyl group - Hydrocarbon derivative - Organic oxygen compound - Organic nitrogen compound - Organohalogen compound - Organofluoride - Organonitrogen compound - Organooxygen compound - Organic oxide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as anilides. These are organic heterocyclic compounds derived from oxoacids RkE(=O)l(OH)m (l not 0) by replacing an OH group by the NHPh group or derivative formed by ring substitution.
• 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

Chemical and Physical Properties

• Sensitivity: Light sensitive
• Molecular Weight: 409.400 g/mol
• XLogP3: 4.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 409.149 Da
• Monoisotopic Mass: 409.149 Da
• Topological Polar Surface Area: 58.600 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 553.000
• Isotope Atom Count: 0
• 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