methyl 4-hydroxy-1-benzofuran-6-carboxylate

• ChemBase ID: 72066
• Molecular Formular: C10H8O4
• Molecular Mass: 192.16812
• Monoisotopic Mass: 192.04225874
• SMILES: c12c(cc(C(=O)OC)cc1O)occ2
• Canonical SMILES: COC(=O)c1cc(O)c2c(c1)occ2
• InChI: InChI=1S/C10H8O4/c1-13-10(12)6-4-8(11)7-2-3-14-9(7)5-6/h2-5,11H,1H3
• InChIKey: QXBMFLNFZUZNRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-hydroxy-1-benzofuran-6-carboxylate
• IUPAC Traditional name: methyl 4-hydroxy-1-benzofuran-6-carboxylate
• Synonyms: Methyl 4-hydroxy-1-benzofuran-6-carboxylate; methyl 4-hydroxybenzofuran-6-carboxylate

Database IDs

• PubChem SID: 162104237
• PubChem CID: 57493871

CALCULATED PROPERTIES

• Acid pKa: 8.117465
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8312424
• LogD (pH = 7.4): 1.7567815
• Log P: 1.8322809
• Molar Refractivity: 48.9053 cm^3
• Polarizability: 19.741947 Å^3
• Polar Surface Area: 59.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT

Product Information

• Classification: Derivatives & analogs of Natural Compounds