5-(acetyloxy)-2-methyl-1-benzofuran-3-carboxylic acid

• ChemBase ID: 113315
• Molecular Formular: C12H10O5
• Molecular Mass: 234.2048
• Monoisotopic Mass: 234.05282342
• SMILES: c1(c(oc2c1cc(OC(=O)C)cc2)C)C(=O)O
• Canonical SMILES: CC(=O)Oc1ccc2c(c1)c(C(=O)O)c(o2)C
• InChI: InChI=1S/C12H10O5/c1-6-11(12(14)15)9-5-8(17-7(2)13)3-4-10(9)16-6/h3-5H,1-2H3,(H,14,15)
• InChIKey: LKHUJOGZLYATHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(acetyloxy)-2-methyl-1-benzofuran-3-carboxylic acid
• IUPAC Traditional name: 5-(acetyloxy)-2-methyl-1-benzofuran-3-carboxylic acid
• Synonyms: 5-(Acetyloxy)-2-methyl-1-benzofuran-3-carboxylic acid

Database IDs

• MDL Number: MFCD01242193
• PubChem SID: 162098004
• PubChem CID: 702035

CALCULATED PROPERTIES

• Acid pKa: 4.1007633
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.18375988
• LogD (pH = 7.4): -1.5016848
• Log P: 1.5967745
• Molar Refractivity: 58.4374 cm^3
• Polarizability: 23.264948 Å^3
• Polar Surface Area: 76.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.627

Product Information

• Purity: 95+%
• Classification: Derivatives & analogs of Natural Compounds