1,2-dimethyl 3-hydroxybenzene-1,2-dicarboxylate

• ChemBase ID: 117135
• Molecular Formular: C10H10O5
• Molecular Mass: 210.1834
• Monoisotopic Mass: 210.05282342
• SMILES: c1(c(C(=O)OC)cccc1O)C(=O)OC
• Canonical SMILES: COC(=O)c1c(O)cccc1C(=O)OC
• InChI: InChI=1S/C10H10O5/c1-14-9(12)6-4-3-5-7(11)8(6)10(13)15-2/h3-5,11H,1-2H3
• InChIKey: BQGDDMMXPRJQHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-dimethyl 3-hydroxybenzene-1,2-dicarboxylate
• IUPAC Traditional name: 1,2-dimethyl 3-hydroxyphthalate
• Synonyms: dimethyl 3-hydroxyphthalate

Database IDs

• PubChem SID: 162107115
• PubChem CID: 12223651

CALCULATED PROPERTIES

• Acid pKa: 9.519169
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3265932
• LogD (pH = 7.4): 2.3233747
• Log P: 2.3266344
• Molar Refractivity: 52.0895 cm^3
• Polarizability: 19.869162 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.476

Product Information

• Purity: 95+%