sodium propan-2-ol 2-oxo-3-(3-oxo-1-phenylbutyl)-2H-chromen-4-olate

• ChemBase ID: 261022
• Molecular Formular: C22H23NaO5
• Molecular Mass: 390.40479
• Monoisotopic Mass: 390.14431812
• SMILES: c1(c(c2c(oc1=O)cccc2)[O-])C(CC(=O)C)c1ccccc1.[Na+].OC(C)C
• Canonical SMILES: CC(=O)CC(c1c(=O)oc2c(c1[O-])cccc2)c1ccccc1.CC(O)C.[Na+]
• InChI: InChI=1S/C19H16O4.C3H8O.Na/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22;1-3(2)4;/h2-10,15,21H,11H2,1H3;3-4H,1-2H3;/q;;+1/p-1
• InChIKey: QGSKGECWHMZSDV-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium propan-2-ol 2-oxo-3-(3-oxo-1-phenylbutyl)-2H-chromen-4-olate
• IUPAC Traditional name: sodium isopropyl alcohol warfarin(1-)
• Synonyms: sodium 2-oxo-3-(3-oxo-1-phenylbutyl)-2H-chromen-4-olate propan-2-ol

Database IDs

• MDL Number: MFCD00349882
• PubChem SID: 164316932
• PubChem CID: 45791692

CALCULATED PROPERTIES

• Acid pKa: 6.330688
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6849828
• LogD (pH = 7.4): 1.6473457
• Log P: 2.7447073
• Molar Refractivity: 97.4104 cm^3
• Polarizability: 33.063946 Å^3
• Polar Surface Area: 66.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 228 - 230°C
• Hydrophobicity(logP): -0.98

Product Information

• Purity: 95%