7-methoxy-2,2-diphenyl-2H-1,3-benzodioxole-5-carboxylic acid

• ChemBase ID: 43030
• Molecular Formular: C21H16O5
• Molecular Mass: 348.34874
• Monoisotopic Mass: 348.09977361
• SMILES: C1(Oc2c(O1)cc(C(=O)O)cc2OC)(c1ccccc1)c1ccccc1
• Canonical SMILES: COc1cc(cc2c1OC(O2)(c1ccccc1)c1ccccc1)C(=O)O
• InChI: InChI=1S/C21H16O5/c1-24-17-12-14(20(22)23)13-18-19(17)26-21(25-18,15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-13H,1H3,(H,22,23)
• InChIKey: GPIAHEOCAUKJPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methoxy-2,2-diphenyl-2H-1,3-benzodioxole-5-carboxylic acid
• IUPAC Traditional name: 7-methoxy-2,2-diphenyl-1,3-benzodioxole-5-carboxylic acid
• Synonyms: 7-Methoxy-2,2-diphenyl-1,3-benzodioxole-5-carboxylic acid

Database IDs

• MDL Number: MFCD00228457
• PubChem SID: 162047793
• PubChem CID: 18526071

CALCULATED PROPERTIES

• Acid pKa: 3.8525918
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.3440018
• LogD (pH = 7.4): 1.7579829
• Log P: 4.9954214
• Molar Refractivity: 94.8052 cm^3
• Polarizability: 36.80398 Å^3
• Polar Surface Area: 64.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%