5-(2,3-dimethylphenoxymethyl)furan-2-carboxylic acid

• ChemBase ID: 280031
• Molecular Formular: C14H14O4
• Molecular Mass: 246.25856
• Monoisotopic Mass: 246.08920893
• SMILES: c1(oc(cc1)COc1c(c(ccc1)C)C)C(=O)O
• Canonical SMILES: OC(=O)c1ccc(o1)COc1cccc(c1C)C
• InChI: InChI=1S/C14H14O4/c1-9-4-3-5-12(10(9)2)17-8-11-6-7-13(18-11)14(15)16/h3-7H,8H2,1-2H3,(H,15,16)
• InChIKey: ZYYZIANEANBWQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2,3-dimethylphenoxymethyl)furan-2-carboxylic acid
• IUPAC Traditional name: 5-(2,3-dimethylphenoxymethyl)furan-2-carboxylic acid
• Synonyms: 5-[(2,3-dimethylphenoxy)methyl]-2-furoic acid

Database IDs

• MDL Number: MFCD06803151
• PubChem SID: 180665562
• PubChem CID: 5152891

CALCULATED PROPERTIES

• Acid pKa: 3.1123633
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.84556013
• LogD (pH = 7.4): -0.2549106
• Log P: 3.2047212
• Molar Refractivity: 66.7408 cm^3
• Polarizability: 25.187151 Å^3
• Polar Surface Area: 59.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.696

Product Information

• Purity: 95%