2-hydroxy-3-(4-methoxyphenyl)propanoic acid

• ChemBase ID: 241496
• Molecular Formular: C10H12O4
• Molecular Mass: 196.19988
• Monoisotopic Mass: 196.07355886
• SMILES: C(=O)(C(Cc1ccc(cc1)OC)O)O
• Canonical SMILES: COc1ccc(cc1)CC(C(=O)O)O
• InChI: InChI=1S/C10H12O4/c1-14-8-4-2-7(3-5-8)6-9(11)10(12)13/h2-5,9,11H,6H2,1H3,(H,12,13)
• InChIKey: GEDLJGYFEOYKEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-3-(4-methoxyphenyl)propanoic acid
• IUPAC Traditional name: 2-hydroxy-3-(4-methoxyphenyl)propanoic acid
• Synonyms: 2-hydroxy-3-(4-methoxyphenyl)propanoic acid

Database IDs

• MDL Number: MFCD07778404
• PubChem SID: 164297406
• PubChem CID: 14868260

CALCULATED PROPERTIES

• Acid pKa: 3.6845372
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.78691906
• LogD (pH = 7.4): -2.2848115
• Log P: 1.0268255
• Molar Refractivity: 49.922 cm^3
• Polarizability: 19.541967 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84 - 86°C
• Hydrophobicity(logP): 0.603

Product Information

• Purity: 95%