2-[5-(methoxymethyl)furan-2-amido]benzoic acid

• ChemBase ID: 311402
• Molecular Formular: C14H13NO5
• Molecular Mass: 275.25672
• Monoisotopic Mass: 275.07937252
• SMILES: c1(C(=O)Nc2c(C(=O)O)cccc2)oc(cc1)COC
• Canonical SMILES: COCc1ccc(o1)C(=O)Nc1ccccc1C(=O)O
• InChI: InChI=1S/C14H13NO5/c1-19-8-9-6-7-12(20-9)13(16)15-11-5-3-2-4-10(11)14(17)18/h2-7H,8H2,1H3,(H,15,16)(H,17,18)
• InChIKey: HBWCAGUDVJJUJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(methoxymethyl)furan-2-amido]benzoic acid
• IUPAC Traditional name: 2-[5-(methoxymethyl)furan-2-amido]benzoic acid
• Synonyms: 2-{[5-(methoxymethyl)-2-furoyl]amino}benzoic acid

Database IDs

• CAS Number: 330638-41-0
• MDL Number: MFCD00490516

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.2818116
• LogD (pH = 7.4): -1.132275
• Log P: 2.228738
• Molar Refractivity: 72.6832 cm^3
• Polarizability: 26.59004 Å^3
• Polar Surface Area: 88.77 Å^2