methyl 3-(2,4-dihydroxyphenyl)propanoate

• ChemBase ID: 305567
• Molecular Formular: C10H12O4
• Molecular Mass: 196.19988
• Monoisotopic Mass: 196.07355886
• SMILES: c1c(cc(c(c1)CCC(=O)OC)O)O
• Canonical SMILES: COC(=O)CCc1ccc(cc1O)O
• InChI: InChI=1S/C10H12O4/c1-14-10(13)5-3-7-2-4-8(11)6-9(7)12/h2,4,6,11-12H,3,5H2,1H3
• InChIKey: AGDUPZONPGNRJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(2,4-dihydroxyphenyl)propanoate
• IUPAC Traditional name: methyl 3-(2,4-dihydroxyphenyl)propanoate
• Synonyms: Methyl 3-(2,4-dihydroxyphenyl)propionate

Database IDs

• CAS Number: 17422-90-1

CALCULATED PROPERTIES

• Acid pKa: 9.159835
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5942317
• LogD (pH = 7.4): 1.5868833
• Log P: 1.5943261
• Molar Refractivity: 50.6975 cm^3
• Polarizability: 19.701988 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Oil