2-(4-formyl-2-methoxyphenoxy)propanoic acid

• ChemBase ID: 283778
• Molecular Formular: C11H12O5
• Molecular Mass: 224.20998
• Monoisotopic Mass: 224.06847348
• SMILES: O(c1c(cc(C=O)cc1)OC)C(C(=O)O)C
• Canonical SMILES: COc1cc(C=O)ccc1OC(C(=O)O)C
• InChI: InChI=1S/C11H12O5/c1-7(11(13)14)16-9-4-3-8(6-12)5-10(9)15-2/h3-7H,1-2H3,(H,13,14)
• InChIKey: MLHKYEYVHIVNMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-formyl-2-methoxyphenoxy)propanoic acid
• IUPAC Traditional name: 2-(4-formyl-2-methoxyphenoxy)propanoic acid
• Synonyms: 2-(4-formyl-2-methoxyphenoxy)propanoic acid

Database IDs

• CAS Number: 51264-79-0
• MDL Number: MFCD03992119
• PubChem SID: 180669309
• PubChem CID: 2910982

CALCULATED PROPERTIES

• Acid pKa: 3.1354349
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.9205474
• LogD (pH = 7.4): -2.038973
• Log P: 1.4171532
• Molar Refractivity: 56.1469 cm^3
• Polarizability: 21.537231 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.047

Product Information

• Purity: 95%