sodium 2-{8-oxatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yloxy}acetate

• ChemBase ID: 243991
• Molecular Formular: C14H9NaO4
• Molecular Mass: 264.20863
• Monoisotopic Mass: 264.03985305
• SMILES: c12c(oc3c1cccc3)ccc(c2)OCC(=O)[O-].[Na+]
• Canonical SMILES: [O-]C(=O)COc1ccc2c(c1)c1ccccc1o2.[Na+]
• InChI: InChI=1S/C14H10O4.Na/c15-14(16)8-17-9-5-6-13-11(7-9)10-3-1-2-4-12(10)18-13;/h1-7H,8H2,(H,15,16);/q;+1/p-1
• InChIKey: VJBPVTUHDROFTH-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-{8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yloxy}acetate
• IUPAC Traditional name: sodium 2-{8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yloxy}acetate
• Synonyms: sodium (dibenzo[b,d]furan-2-yloxy)acetate

Database IDs

• MDL Number: MFCD07287069
• PubChem SID: 164299901
• PubChem CID: 23662891

CALCULATED PROPERTIES

• Acid pKa: 4.356062
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2992955
• LogD (pH = 7.4): -0.44991922
• Log P: 2.471559
• Molar Refractivity: 74.6117 cm^3
• Polarizability: 26.986858 Å^3
• Polar Surface Area: 62.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 220 - 222°C
• Hydrophobicity(logP): 0.406

Product Information

• Purity: 95%