4-hydroxy-3-(3-oxo-1-phenylbutyl)-2H-chromen-2-one sodium

• ChemBase ID: 70132
• Molecular Formular: C19H16NaO4
• Molecular Mass: 331.31771
• Monoisotopic Mass: 331.09462827
• SMILES: [Na].O=c1c(C(CC(=O)C)c2ccccc2)c(O)c2c(o1)cccc2
• Canonical SMILES: CC(=O)CC(c1c(=O)oc2c(c1O)cccc2)c1ccccc1.[Na]
• InChI: InChI=1S/C19H16O4.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;/h2-10,15,21H,11H2,1H3
• InChIKey: FSSPYKRRYDTFQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-3-(3-oxo-1-phenylbutyl)-2H-chromen-2-one sodium
• IUPAC Traditional name: warfarin sodium
• Synonyms: Warfarin sodium

Database IDs

• CAS Number: 129-06-6
• PubChem SID: 162035857
• PubChem CID: 54695721

CALCULATED PROPERTIES

• Acid pKa: 6.330688
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6849828
• LogD (pH = 7.4): 1.6473457
• Log P: 2.7447073
• Molar Refractivity: 86.8601 cm^3
• Polarizability: 33.339684 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%