2-(N-methyl5-ethylfuran-2-amido)benzoic acid

• ChemBase ID: 245470
• Molecular Formular: C15H15NO4
• Molecular Mass: 273.2839
• Monoisotopic Mass: 273.10010797
• SMILES: C(=O)(c1oc(cc1)CC)N(c1c(C(=O)O)cccc1)C
• Canonical SMILES: CCc1ccc(o1)C(=O)N(c1ccccc1C(=O)O)C
• InChI: InChI=1S/C15H15NO4/c1-3-10-8-9-13(20-10)14(17)16(2)12-7-5-4-6-11(12)15(18)19/h4-9H,3H2,1-2H3,(H,18,19)
• InChIKey: SJTOCLNWHIXQHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(N-methyl5-ethylfuran-2-amido)benzoic acid
• IUPAC Traditional name: 2-(N-methyl5-ethylfuran-2-amido)benzoic acid
• Synonyms: 2-(N-methyl5-ethylfuran-2-amido)benzoic acid

Database IDs

• MDL Number: MFCD13668483
• PubChem SID: 164301380
• PubChem CID: 43355741

CALCULATED PROPERTIES

• Acid pKa: 3.5145757
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.39145273
• LogD (pH = 7.4): -1.0018711
• Log P: 2.3691099
• Molar Refractivity: 74.0282 cm^3
• Polarizability: 27.617508 Å^3
• Polar Surface Area: 70.75 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.773

Product Information

• Purity: 95%