4-(4-formyl-3-methoxyphenoxy)butanoic acid

• ChemBase ID: 169417
• Molecular Formular: C12H14O5
• Molecular Mass: 238.23656
• Monoisotopic Mass: 238.08412355
• SMILES: c1c(ccc(c1OC)C=O)OCCCC(=O)O
• Canonical SMILES: COc1cc(OCCCC(=O)O)ccc1C=O
• InChI: InChI=1S/C12H14O5/c1-16-11-7-10(5-4-9(11)8-13)17-6-2-3-12(14)15/h4-5,7-8H,2-3,6H2,1H3,(H,14,15)
• InChIKey: RHQAFYIBBWZTOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-formyl-3-methoxyphenoxy)butanoic acid
• IUPAC Traditional name: 4-(4-formyl-3-methoxyphenoxy)butanoic acid
• Synonyms: 4-(4-Formyl-3-methoxyphenoxy)butyric Acid; 4-(4-Formyl-3-methoxyphenoxy)butanoic Acid; 4-(4-Formyl-3-methoxy-phenoxy)-butyric acid

Database IDs

• CAS Number: 309964-23-6
• PubChem SID: 162263549
• PubChem CID: 2759226

CALCULATED PROPERTIES

• Acid pKa: 3.558004
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.561783
• LogD (pH = 7.4): -1.983175
• Log P: 1.3740629
• Molar Refractivity: 61.1074 cm^3
• Polarizability: 23.363964 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%

DETAILS

Toronto Research Chemicals - F700785

Used in the preparation of amino(benzoyl)2-furylthiazoles and related compounds as adenosine A2A receptor antagonists via either a multistep procedure or a solid phase combinatorial preparation.

REFERENCES

• Jarvis, M., et al.: Eur. J. Pharmacol., 168, 243 (1989)
• Hillion, J., et al.: J. Biol. Chem., 277, 18091 (1989)
• Kase, H., et al.: Drug Discov. Today, 1, 51 (1989)