5-methoxy-2,3-dihydro-1-benzofuran-3-carboxylic acid

• ChemBase ID: 803013
• Molecular Formular: C10H10O4
• Molecular Mass: 194.184
• Monoisotopic Mass: 194.0579088
• SMILES: O1CC(c2cc(ccc12)OC)C(=O)O
• Canonical SMILES: COc1ccc2c(c1)C(CO2)C(=O)O
• InChI: InChI=1S/C10H10O4/c1-13-6-2-3-9-7(4-6)8(5-14-9)10(11)12/h2-4,8H,5H2,1H3,(H,11,12)
• InChIKey: NFZIKRDGQBTUIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-2,3-dihydro-1-benzofuran-3-carboxylic acid
• IUPAC Traditional name: 5-methoxy-2,3-dihydro-1-benzofuran-3-carboxylic acid
• Synonyms: 5-METHOXY-2,3-DIHYDRO-1-BENZOFURAN-3-CARBOXYLIC ACID

Database IDs

• CAS Number: 944900-04-3

CALCULATED PROPERTIES

• Acid pKa: 3.5713837
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.84650797
• LogD (pH = 7.4): -2.276369
• Log P: 1.0764438
• Molar Refractivity: 48.3799 cm^3
• Polarizability: 18.880888 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%