(2Z)-2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]acetic acid

Base Information

• Chemical Name: (2Z)-2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]acetic acid
• CAS No.: 239466-74-1
• Molecular Formula: C18H20FNO3S
• Molecular Weight: 349.42
• DSSTox Substance ID: DTXSID50439427
• Nikkaji Number: J1.310.310K,J1.761.878D
• Wikidata: Q27088504
• ChEMBL ID: CHEMBL3526431
• Mol file: 239466-74-1.mol

Synonyms:R-138727

Chemical Property of (2Z)-2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]acetic acid

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Refractive Index: 1.619
• Boiling Point: 513.424 °C at 760 mmHg
• PKA: 3.24±0.41(Predicted)
• Flash Point: 264.31 °C
• PSA: 96.41000
• Density: 1.34 g/cm³
• LogP: 2.79890
• Storage Temp.: -20°C Freezer, Under inert atmosphere
• Solubility.: Chloroform (Slightly), Methanol (Slightly)
• XLogP3: -0.3
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 349.11479284
• Heavy Atom Count: 24
• Complexity: 534

Purity/Quality:

99%, ^*data from raw suppliers

transR-138727,(PrasugrelMetabolite)->90%(MixtureofDiastereomers) ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CC1C(=O)C(C2=CC=CC=C2F)N3CCC(C(=CC(=O)O)C3)S
• Isomeric SMILES: C1CC1C(=O)C(C2=CC=CC=C2F)N3CCC(/C(=C\C(=O)O)/C3)S
• Uses: trans R-138727, (Prasugrel Metabolite) - >90%_x000D_(Mixture of Diastereomers) (cas# 239466-74-1) is a compound useful in organic synthesis.