sodium 7-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropoxy]-4-oxo-8-propyl-4H-chromene-2-carboxylate

• ChemBase ID: 154265
• Molecular Formular: C27H29NaO9
• Molecular Mass: 520.50353
• Monoisotopic Mass: 520.17092679
• SMILES: CCCc1c(ccc(c1O)C(=O)C)OCC(COc1ccc2c(=O)cc(oc2c1CCC)C(=O)[O-])O.[Na+]
• Canonical SMILES: CCCc1c(OCC(COc2ccc(c(c2CCC)O)C(=O)C)O)ccc2c1oc(cc2=O)C(=O)[O-].[Na+]
• InChI: InChI=1S/C27H30O9.Na/c1-4-6-19-22(10-8-17(15(3)28)25(19)31)34-13-16(29)14-35-23-11-9-18-21(30)12-24(27(32)33)36-26(18)20(23)7-5-2;/h8-12,16,29,31H,4-7,13-14H2,1-3H3,(H,32,33);/q;+1/p-1
• InChIKey: ZDEVPOBNLIVGFA-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 7-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropoxy]-4-oxo-8-propyl-4H-chromene-2-carboxylate
• IUPAC Traditional name: sodium 7-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropoxy]-4-oxo-8-propylchromene-2-carboxylate
• Synonyms: 7-[3-(4-Acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxypropoxy]- 4-oxo-8-propyl-4H-1-benzopyran-2-carboxylic acid sodium salt; FPL-55712

Database IDs

• CAS Number: 40786-08-1
• MDL Number: MFCD00068619
• PubChem SID: 162248404
• PubChem CID: 23662025

CALCULATED PROPERTIES

• Acid pKa: 2.3752952
• H Acceptors: 9
• H Donor: 2
• LogD (pH = 5.5): 1.8662115
• LogD (pH = 7.4): 1.3454798
• Log P: 4.86235
• Molar Refractivity: 143.2785 cm^3
• Polarizability: 50.259056 Å^3
• Polar Surface Area: 142.42 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: H2O: ≥15 mg/mL, clear, yellow
• Apperance: off-white solid
• Melting Point: 150-160 °C

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: ≥97% (HPLC)
• Empirical Formula (Hill Notation): C27H29O9Na

DETAILS

Sigma Aldrich - F1179

Biochem/physiol Actions
CysLT1 leukotriene receptor antagonist.