8-bromo-5-methyl-3,10,13-trioxatricyclo[7.4.0.0^{2,6}]trideca-1,4,6,8-tetraene-4-carboxylic acid

• ChemBase ID: 25057
• Molecular Formular: C12H9BrO5
• Molecular Mass: 313.10086
• Monoisotopic Mass: 311.96333539
• SMILES: c12c(c(c(o1)C(=O)O)C)cc(c1c2OCCO1)Br
• Canonical SMILES: OC(=O)c1oc2c(c1C)cc(c1c2OCCO1)Br
• InChI: InChI=1S/C12H9BrO5/c1-5-6-4-7(13)10-11(17-3-2-16-10)9(6)18-8(5)12(14)15/h4H,2-3H2,1H3,(H,14,15)
• InChIKey: RPKZMRLNUJAGPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-bromo-5-methyl-3,10,13-trioxatricyclo[7.4.0.0^{2,6}]trideca-1,4,6,8-tetraene-4-carboxylic acid
• IUPAC Traditional name: 8-bromo-5-methyl-3,10,13-trioxatricyclo[7.4.0.0^{2,6}]trideca-1,4,6,8-tetraene-4-carboxylic acid
• Synonyms: 5-Bromo-7-methyl-2,3-dihydrofuro-[2,3-f][1,4]benzodioxine-8-carboxylic acid

Database IDs

• MDL Number: MFCD00514040
• PubChem SID: 160988364
• PubChem CID: 28307360

CALCULATED PROPERTIES

• Acid pKa: 2.9743402
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.019355092
• LogD (pH = 7.4): -0.97229975
• Log P: 2.5052598
• Molar Refractivity: 65.6542 cm^3
• Polarizability: 26.09284 Å^3
• Polar Surface Area: 68.9 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false