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

• ChemBase ID: 234083
• Molecular Formular: C14H10O4
• Molecular Mass: 242.2268
• Monoisotopic Mass: 242.0579088
• SMILES: c12c(oc3c1cccc3)ccc(c2)OCC(=O)O
• Canonical SMILES: OC(=O)COc1ccc2c(c1)c1ccccc1o2
• InChI: InChI=1S/C14H10O4/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)
• InChIKey: KLJPFPXXIRGPLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD05262729
• PubChem SID: 164289993
• PubChem CID: 2106580

CALCULATED PROPERTIES

• Acid pKa: 4.356062
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2992955
• LogD (pH = 7.4): -0.44991922
• Log P: 2.471559
• Molar Refractivity: 63.7746 cm^3
• Polarizability: 27.094027 Å^3
• Polar Surface Area: 59.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132 - 134°C
• Hydrophobicity(logP): 3.294

Product Information

• Purity: 95%