propyl 6-ethyl-5-[(ethylsulfanyl)carbonyl]-2-phenyl-4-propylpyridine-3-carboxylate

• ChemBase ID: 134112
• Molecular Formular: C23H29NO3S
• Molecular Mass: 399.54626
• Monoisotopic Mass: 399.18681479
• SMILES: CCCc1c(c(nc(c1C(=O)OCCC)c1ccccc1)CC)C(=O)SCC
• Canonical SMILES: CCCOC(=O)c1c(CCC)c(C(=O)SCC)c(nc1c1ccccc1)CC
• InChI: InChI=1S/C23H29NO3S/c1-5-12-17-19(23(26)28-8-4)18(7-3)24-21(16-13-10-9-11-14-16)20(17)22(25)27-15-6-2/h9-11,13-14H,5-8,12,15H2,1-4H3
• InChIKey: UUSHFEVEROROSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propyl 6-ethyl-5-[(ethylsulfanyl)carbonyl]-2-phenyl-4-propylpyridine-3-carboxylate
• IUPAC Traditional name: propyl 6-ethyl-5-[(ethylsulfanyl)carbonyl]-2-phenyl-4-propylpyridine-3-carboxylate
• Synonyms: 3-Propyl-6-ethyl-5-[(ethylthio)carbonyl]-2 phenyl-4-propyl-3-pyridine carboxylate; MRS 1523

Database IDs

• CAS Number: 212329-37-8
• MDL Number: MFCD03787977
• PubChem SID: 24278127; 162228389
• PubChem CID: 3661570

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 6.9105
• LogD (pH = 7.4): 6.9169745
• Log P: 6.9170575
• Molar Refractivity: 116.5436 cm^3
• Polarizability: 46.243156 Å^3
• Polar Surface Area: 56.26 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: DMSO: >10 mg/mL; H2O: insoluble
• Apperance: colorless to light brown oil

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves
• Storage Temperature: 2-8°C

Pharmacology Properties

• Gene Information: human ... ADORA3(140)rat ... Adora1(29290), Adora2a(25369), Adora3(25370)

Product Information

• Purity: >98% (HPLC)
• Shipped in: wet ice

DETAILS

Sigma Aldrich - M1809

Biochem/physiol Actions
Selective A3 adenosine receptor antagonist in the rat.
Legal Information
Sold under license from the National Institutes of Health