4,5-dimethoxy-2-(3-methylbutanamido)benzoic acid

• ChemBase ID: 234627
• Molecular Formular: C14H19NO5
• Molecular Mass: 281.30436
• Monoisotopic Mass: 281.12632271
• SMILES: c1(c(cc(c(c1)OC)OC)NC(=O)CC(C)C)C(=O)O
• Canonical SMILES: COc1cc(C(=O)O)c(cc1OC)NC(=O)CC(C)C
• InChI: InChI=1S/C14H19NO5/c1-8(2)5-13(16)15-10-7-12(20-4)11(19-3)6-9(10)14(17)18/h6-8H,5H2,1-4H3,(H,15,16)(H,17,18)
• InChIKey: OUXBCZDZXGPYFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dimethoxy-2-(3-methylbutanamido)benzoic acid
• IUPAC Traditional name: 4,5-dimethoxy-2-(3-methylbutanamido)benzoic acid
• Synonyms: 4,5-dimethoxy-2-[(3-methylbutanoyl)amino]benzoic acid

Database IDs

• MDL Number: MFCD03898954
• PubChem SID: 164290537
• PubChem CID: 977990

CALCULATED PROPERTIES

• Acid pKa: 3.6232991
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.76244324
• LogD (pH = 7.4): -0.6994464
• Log P: 2.6353202
• Molar Refractivity: 74.8801 cm^3
• Polarizability: 28.15903 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 182 - 184°C
• Hydrophobicity(logP): 2.935

Product Information

• Purity: 95%