5-(2-methoxyphenyl)furan-2-carboxylic acid

• ChemBase ID: 5056
• Molecular Formular: C12H10O4
• Molecular Mass: 218.2054
• Monoisotopic Mass: 218.0579088
• SMILES: COc1ccccc1c1oc(cc1)C(=O)O
• Canonical SMILES: COc1ccccc1c1ccc(o1)C(=O)O
• InChI: InChI=1S/C12H10O4/c1-15-9-5-3-2-4-8(9)10-6-7-11(16-10)12(13)14/h2-7H,1H3,(H,13,14)
• InChIKey: CHWVDGYLKPLBES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-methoxyphenyl)furan-2-carboxylic acid
• IUPAC Traditional name: 5-(2-methoxyphenyl)furan-2-carboxylic acid
• Synonyms: 5-(2-METHOXYPHENYL)-2-FUROIC ACID; 5-(2-Methoxyphenyl)furan-2-carboxylic acid

Database IDs

• MDL Number: MFCD02112922
• PubChem SID: 99443878; 160968487
• PubChem CID: 776315

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1299295
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.24219711
• LogD (pH = 7.4): -1.3563466
• Log P: 2.1006305
• Molar Refractivity: 57.182 cm^3
• Polarizability: 23.000309 Å^3
• Polar Surface Area: 59.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.81
• LOG S: -3.25
• Solubility (Water): 1.23e-01 g/l

PROPERTIES

Safety Information

• Storage Warning: Irritant

DETAILS

DrugBank - DB07407

Drug information: experimental