sodium 2-methyl-2-{3-[(3S)-1-{2-[4-(propan-2-yl)phenyl]acetyl}piperidin-3-yl]phenoxy}propanoate

• ChemBase ID: 155068
• Molecular Formular: C26H32NNaO4
• Molecular Mass: 445.52635
• Monoisotopic Mass: 445.22290279
• SMILES: CC(C)c1ccc(cc1)CC(=O)N1CCC[C@H](C1)c1cccc(c1)OC(C)(C)C(=O)[O-].[Na+]
• Canonical SMILES: O=C(N1CCC[C@H](C1)c1cccc(c1)OC(C(=O)[O-])(C)C)Cc1ccc(cc1)C(C)C.[Na+]
• InChI: InChI=1S/C26H33NO4.Na/c1-18(2)20-12-10-19(11-13-20)15-24(28)27-14-6-8-22(17-27)21-7-5-9-23(16-21)31-26(3,4)25(29)30;/h5,7,9-13,16,18,22H,6,8,14-15,17H2,1-4H3,(H,29,30);/q;+1/p-1/t22-;/m1./s1
• InChIKey: YQAGREGJJZRFDN-VZYDHVRKSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-methyl-2-{3-[(3S)-1-{2-[4-(propan-2-yl)phenyl]acetyl}piperidin-3-yl]phenoxy}propanoate
• IUPAC Traditional name: sodium 2-{3-[(3S)-1-[2-(4-isopropylphenyl)acetyl]piperidin-3-yl]phenoxy}-2-methylpropanoate
• Synonyms: (S)-2-(3-(1-(2-(4-isopropylphenyl)acetyl)piperidin-3-yl)phenoxy)-2-methylpropanoic acid; CP-775146

Database IDs

• CAS Number: 702680-17-9
• PubChem SID: 162249206
• PubChem CID: 46911787

CALCULATED PROPERTIES

• Acid pKa: 3.82415
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.4885213
• LogD (pH = 7.4): 1.9162714
• Log P: 5.167398
• Molar Refractivity: 132.4727 cm^3
• Polarizability: 47.17745 Å^3
• Polar Surface Area: 69.67 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: DMSO: ≥80 mg/mL
• Apperance: white to tan powder
• Optical Rotation: [α]/D -75 to -83° in methanol

Safety Information

• European Hazard Symbols: Nature polluting (N)
• German water hazard class: 3
• Risk Statements: 50/53
• Safety Statements: 60-61
• GHS Pictograms: GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H410
• GHS Precautionary statements: P273-P501
• Storage Temperature: room temp

Product Information

• Purity: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C26H33NO4

DETAILS

Sigma Aldrich - PZ0173

Legal Information
Sold for research purposes under agreement from Pfizer Inc.
Biochem/physiol Actions
CP-775146 is a potent and selective PPARα agonist.