methyl 3-hydroxy-4,5-dimethoxybenzoate

• ChemBase ID: 287138
• Molecular Formular: C10H12O5
• Molecular Mass: 212.19928
• Monoisotopic Mass: 212.06847348
• SMILES: O=C(OC)c1cc(O)c(OC)c(OC)c1
• Canonical SMILES: COC(=O)c1cc(OC)c(c(c1)O)OC
• InChI: InChI=1S/C10H12O5/c1-13-8-5-6(10(12)15-3)4-7(11)9(8)14-2/h4-5,11H,1-3H3
• InChIKey: LCIFXEQPXQVBGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-hydroxy-4,5-dimethoxybenzoate
• IUPAC Traditional name: methyl 3-hydroxy-4,5-dimethoxybenzoate
• Synonyms: Methyl 3-hydroxy-4,5-dimethoxybenzoate; Methyl 3,4-dimethoxy-5-hydroxybenzoate

Database IDs

• CAS Number: 83011-43-2
• PubChem SID: 180672669
• PubChem CID: 2733956

CALCULATED PROPERTIES

• Acid pKa: 9.634808
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3577833
• LogD (pH = 7.4): 1.355313
• Log P: 1.3578149
• Molar Refractivity: 52.9906 cm^3
• Polarizability: 20.469374 Å^3
• Polar Surface Area: 64.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder

Product Information

• Purity: 95+%; 99.0