4,5-dimethoxy-2-methylbenzoic acid

• ChemBase ID: 285065
• Molecular Formular: C10H12O4
• Molecular Mass: 196.19988
• Monoisotopic Mass: 196.07355886
• SMILES: c1(cc(c(cc1C)OC)OC)C(=O)O
• Canonical SMILES: COc1cc(C(=O)O)c(cc1OC)C
• InChI: InChI=1S/C10H12O4/c1-6-4-8(13-2)9(14-3)5-7(6)10(11)12/h4-5H,1-3H3,(H,11,12)
• InChIKey: PRPBPUNVOHTNDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dimethoxy-2-methylbenzoic acid
• IUPAC Traditional name: 4,5-dimethoxy-2-methylbenzoic acid
• Synonyms: 4,5-dimethoxy-2-methylbenzoic acid

Database IDs

• MDL Number: MFCD00029889
• PubChem SID: 180670596
• PubChem CID: 2752038

CALCULATED PROPERTIES

• Acid pKa: 4.0065236
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.3256883
• LogD (pH = 7.4): -1.3264085
• Log P: 1.8289076
• Molar Refractivity: 51.2818 cm^3
• Polarizability: 19.498674 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 146 - 148°C
• Hydrophobicity(logP): 1.864

Product Information

• Purity: 95%