2-hydroxy-2-(4-methoxyphenyl)propanoic acid

• ChemBase ID: 815791
• Molecular Formular: C10H12O4
• Molecular Mass: 196.19988
• Monoisotopic Mass: 196.07355886
• SMILES: C(=O)(C(C)(c1ccc(cc1)OC)O)O
• Canonical SMILES: COc1ccc(cc1)C(C(=O)O)(O)C
• InChI: InChI=1S/C10H12O4/c1-10(13,9(11)12)7-3-5-8(14-2)6-4-7/h3-6,13H,1-2H3,(H,11,12)
• InChIKey: GLZYBYUIBZZEPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-2-(4-methoxyphenyl)propanoic acid
• IUPAC Traditional name: 2-hydroxy-2-(4-methoxyphenyl)propanoic acid
• Synonyms: 2-HYDROXY-2-(4-METHOXYPHENYL)PROPANOIC ACID

Database IDs

• CAS Number: 91121-61-8

CALCULATED PROPERTIES

• Acid pKa: 3.4948552
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.8256901
• LogD (pH = 7.4): -2.2059855
• Log P: 1.1709303
• Molar Refractivity: 49.8803 cm^3
• Polarizability: 19.536415 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%