2,3-dihydroxypropyl 2-hydroxybenzoate

• ChemBase ID: 181821
• Molecular Formular: C10H12O5
• Molecular Mass: 212.19928
• Monoisotopic Mass: 212.06847348
• SMILES: c1(C(=O)OCC(O)CO)c(O)cccc1
• Canonical SMILES: OCC(COC(=O)c1ccccc1O)O
• InChI: InChI=1S/C10H12O5/c11-5-7(12)6-15-10(14)8-3-1-2-4-9(8)13/h1-4,7,11-13H,5-6H2
• InChIKey: OGFSIPREEZAEMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dihydroxypropyl 2-hydroxybenzoate
• IUPAC Traditional name: 2,3-dihydroxypropyl 2-hydroxybenzoate

Database IDs

• PubChem SID: 164237731
• PubChem CID: 3849318

CALCULATED PROPERTIES

• Acid pKa: 9.717462
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.0026944
• LogD (pH = 7.4): 1.0006509
• Log P: 1.0027205
• Molar Refractivity: 52.319 cm^3
• Polarizability: 20.362303 Å^3
• Polar Surface Area: 86.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds