methyl 2-(4-cyclopropanecarbonylphenyl)-2-methylpropanoate

• ChemBase ID: 165249
• Molecular Formular: C15H18O3
• Molecular Mass: 246.30162
• Monoisotopic Mass: 246.12559444
• SMILES: c1c(ccc(c1)C(C)(C)C(=O)OC)C(=O)C1CC1
• Canonical SMILES: COC(=O)C(c1ccc(cc1)C(=O)C1CC1)(C)C
• InChI: InChI=1S/C15H18O3/c1-15(2,14(17)18-3)12-8-6-11(7-9-12)13(16)10-4-5-10/h6-10H,4-5H2,1-3H3
• InChIKey: PXFHOZWONRQTBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(4-cyclopropanecarbonylphenyl)-2-methylpropanoate
• IUPAC Traditional name: methyl 2-(4-cyclopropanecarbonylphenyl)-2-methylpropanoate
• Synonyms: 4-(Cyclopropylcarbonyl)-α,α-dimethylbenzeneacetic Acid Methyl Ester

Database IDs

• CAS Number: 880088-78-8
• PubChem SID: 162259382
• PubChem CID: 12072643

CALCULATED PROPERTIES

• Acid pKa: 17.84753
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1933324
• LogD (pH = 7.4): 3.1933324
• Log P: 3.1933324
• Molar Refractivity: 69.0122 cm^3
• Polarizability: 26.98366 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: N/A

DETAILS

Toronto Research Chemicals - C988635

Used for preparation of Carebastine and Fexofenadine.

REFERENCES

• Koch, et al.: J. Med. Chem., 37, 3197 (1994)