sodium 2-(2H-1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-4-oxo-3-[(3,4,5-trimethoxyphenyl)methyl]but-2-enoate

• ChemBase ID: 154710
• Molecular Formular: C28H25NaO9
• Molecular Mass: 528.48247
• Monoisotopic Mass: 528.13962666
• SMILES: COc1ccc(cc1)C(=O)/C(=C(/c1ccc2c(c1)OCO2)\C(=O)O[Na])/Cc1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)/C(=C(/c1ccc2c(c1)OCO2)\C(=O)O[Na])/Cc1cc(OC)c(c(c1)OC)OC
• InChI: InChI=1S/C28H26O9.Na/c1-32-19-8-5-17(6-9-19)26(29)20(11-16-12-23(33-2)27(35-4)24(13-16)34-3)25(28(30)31)18-7-10-21-22(14-18)37-15-36-21;/h5-10,12-14H,11,15H2,1-4H3,(H,30,31);/q;+1/p-1
• InChIKey: ZLHQEGFYBMZQGM-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-(2H-1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-4-oxo-3-[(3,4,5-trimethoxyphenyl)methyl]but-2-enoate
• IUPAC Traditional name: sodium 2-(2H-1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-4-oxo-3-[(3,4,5-trimethoxyphenyl)methyl]but-2-enoate
• Synonyms: α-[2-(4-Methoxyphenyl)-2-oxo-1-[(3,4,5-trimethoxyphenyl)methyl]ethylidene]-1,3-benzodioxole-5-acetic acid sodium salt; PD-156707

Database IDs

• CAS Number: 162412-70-6
• PubChem SID: 162248848
• PubChem CID: 23670447

CALCULATED PROPERTIES

• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): 5.0528
• LogD (pH = 7.4): 5.0528
• Log P: 5.0528
• Molar Refractivity: 132.6214 cm^3
• Polarizability: 53.59532 Å^3
• Polar Surface Area: 98.75 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: DMSO: ≥20 mg/mL
• Apperance: white to off-white powder

Safety Information

• RTECS: DF4785000
• European Hazard Symbols: Nature polluting (N)
• UN Number: 3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 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
• RID/ADR: UN 3077 9/PG 3
• Storage Temperature: room temp

Product Information

• Purity: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C28H25O9·Na

DETAILS

Sigma Aldrich - PZ0141

Biochem/physiol Actions
PD-156707 is a selective endothelin receptor (ETA) antagonist.
Legal Information
Sold for research purposes under agreement from Pfizer Inc.