2-hydroxy-3,4-dimethoxybenzoic acid

• ChemBase ID: 180181
• Molecular Formular: C9H10O5
• Molecular Mass: 198.1727
• Monoisotopic Mass: 198.05282342
• SMILES: c1(c(c(c(cc1)OC)OC)O)C(=O)O
• Canonical SMILES: COc1c(OC)ccc(c1O)C(=O)O
• InChI: InChI=1S/C9H10O5/c1-13-6-4-3-5(9(11)12)7(10)8(6)14-2/h3-4,10H,1-2H3,(H,11,12)
• InChIKey: CJFQIVAOBBTJCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-3,4-dimethoxybenzoic acid
• IUPAC Traditional name: 2-hydroxy-3,4-dimethoxybenzoic acid
• Synonyms: 2-Hydroxy-3,4-dimethoxybenzoic acid

Database IDs

• CAS Number: 5653-46-3
• PubChem SID: 164236091
• PubChem CID: 79737

CALCULATED PROPERTIES

• Acid pKa: 2.8619344
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.9246762
• LogD (pH = 7.4): -1.8269504
• Log P: 1.6619209
• Molar Refractivity: 48.2215 cm^3
• Polarizability: 18.41236 Å^3
• Polar Surface Area: 75.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true