methyl 5-{[(2-methoxyphenyl)amino]methyl}furan-2-carboxylate

• ChemBase ID: 72143
• Molecular Formular: C14H15NO4
• Molecular Mass: 261.2732
• Monoisotopic Mass: 261.10010797
• SMILES: o1c(ccc1C(=O)OC)CNc1ccccc1OC
• Canonical SMILES: COC(=O)c1ccc(o1)CNc1ccccc1OC
• InChI: InChI=1S/C14H15NO4/c1-17-12-6-4-3-5-11(12)15-9-10-7-8-13(19-10)14(16)18-2/h3-8,15H,9H2,1-2H3
• InChIKey: JHSQYTQBKFILKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-{[(2-methoxyphenyl)amino]methyl}furan-2-carboxylate
• IUPAC Traditional name: methyl 5-{[(2-methoxyphenyl)amino]methyl}furan-2-carboxylate
• Synonyms: Methyl 5-{[(2-methoxyphenyl)-amino]methyl}-2-furoate

Database IDs

• MDL Number: MFCD07357546
• PubChem SID: 162037296
• PubChem CID: 7144503

CALCULATED PROPERTIES

• Acid pKa: 17.347746
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9923868
• LogD (pH = 7.4): 1.9964979
• Log P: 1.9965506
• Molar Refractivity: 71.6213 cm^3
• Polarizability: 26.739367 Å^3
• Polar Surface Area: 60.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT