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

• ChemBase ID: 802212
• Molecular Formular: C10H12O4
• Molecular Mass: 196.19988
• Monoisotopic Mass: 196.07355886
• SMILES: C(=O)(C(C)(c1cc(ccc1)OC)O)O
• Canonical SMILES: COc1cccc(c1)C(C(=O)O)(O)C
• InChI: InChI=1S/C10H12O4/c1-10(13,9(11)12)7-4-3-5-8(6-7)14-2/h3-6,13H,1-2H3,(H,11,12)
• InChIKey: CPWQLKNMLGVORT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-2-(3-methoxyphenyl)propanoic acid
• IUPAC Traditional name: 2-hydroxy-2-(3-methoxyphenyl)propanoic acid
• Synonyms: 2-HYDROXY-2-(3-METHOXYPHENYL)PROPANOIC ACID

Database IDs

• CAS Number: 162405-09-6

CALCULATED PROPERTIES

• Acid pKa: 3.4955008
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.8250695
• LogD (pH = 7.4): -2.2057943
• Log P: 1.1709303
• Molar Refractivity: 49.8803 cm^3
• Polarizability: 19.536463 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%