2-(3,5-dimethoxyphenyl)-2-oxoacetaldehyde hydrate

• ChemBase ID: 806202
• Molecular Formular: C10H12O5
• Molecular Mass: 212.19928
• Monoisotopic Mass: 212.06847348
• SMILES: O.O=CC(=O)c1cc(cc(c1)OC)OC
• Canonical SMILES: COc1cc(cc(c1)OC)C(=O)C=O.O
• InChI: InChI=1S/C10H10O4.H2O/c1-13-8-3-7(10(12)6-11)4-9(5-8)14-2;/h3-6H,1-2H3;1H2
• InChIKey: QNSGQYLIAUSUHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,5-dimethoxyphenyl)-2-oxoacetaldehyde hydrate
• IUPAC Traditional name: 2-(3,5-dimethoxyphenyl)-2-oxoacetaldehyde hydrate
• Synonyms: 3,5-DIMETHOXYPHENYLGLYOXAL HYDRATE

Database IDs

• CAS Number: 188199-78-2

CALCULATED PROPERTIES

• Acid pKa: 14.032309
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3052214
• LogD (pH = 7.4): 1.3052214
• Log P: 1.3052214
• Molar Refractivity: 50.2435 cm^3
• Polarizability: 19.207615 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%