1-(3,5-dimethoxyphenyl)cyclopropane-1-carboxylic acid

• ChemBase ID: 799071
• Molecular Formular: C12H14O4
• Molecular Mass: 222.23716
• Monoisotopic Mass: 222.08920893
• SMILES: C1(CC1)(C(=O)O)c1cc(cc(c1)OC)OC
• Canonical SMILES: COc1cc(cc(c1)OC)C1(CC1)C(=O)O
• InChI: InChI=1S/C12H14O4/c1-15-9-5-8(6-10(7-9)16-2)12(3-4-12)11(13)14/h5-7H,3-4H2,1-2H3,(H,13,14)
• InChIKey: GHYRJDAVVAXCHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,5-dimethoxyphenyl)cyclopropane-1-carboxylic acid
• IUPAC Traditional name: 1-(3,5-dimethoxyphenyl)cyclopropane-1-carboxylic acid
• Synonyms: 1-(3,5-dimethoxyphenyl)cyclopropanecarboxylic acid

Database IDs

• CAS Number: 1033048-17-7

CALCULATED PROPERTIES

• Acid pKa: 3.7992034
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.22796121
• LogD (pH = 7.4): -1.331822
• Log P: 1.9309262
• Molar Refractivity: 57.5653 cm^3
• Polarizability: 22.54082 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%