2-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)cyclopropane-1-carboxylic acid

• ChemBase ID: 271779
• Molecular Formular: C15H18O4
• Molecular Mass: 262.30102
• Monoisotopic Mass: 262.12050906
• SMILES: C1(C(C1)C(=O)O)c1cc2c(cc1OCC)CC(O2)C
• Canonical SMILES: CCOc1cc2CC(Oc2cc1C1CC1C(=O)O)C
• InChI: InChI=1S/C15H18O4/c1-3-18-14-5-9-4-8(2)19-13(9)7-11(14)10-6-12(10)15(16)17/h5,7-8,10,12H,3-4,6H2,1-2H3,(H,16,17)
• InChIKey: DMDVIBGYZMPAGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)cyclopropane-1-carboxylic acid
• IUPAC Traditional name: 2-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)cyclopropane-1-carboxylic acid
• Synonyms: 2-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)cyclopropane-1-carboxylic acid

Database IDs

• MDL Number: MFCD12719526
• PubChem SID: 164327689
• PubChem CID: 43810270

CALCULATED PROPERTIES

• Acid pKa: 4.057909
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0212331
• LogD (pH = 7.4): -0.64971614
• Log P: 2.4752026
• Molar Refractivity: 70.0899 cm^3
• Polarizability: 27.247925 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 102 - 104°C
• Hydrophobicity(logP): 2.589

Product Information

• Purity: 95%