methyl 5-[(phenylamino)methyl]furan-2-carboxylate

• ChemBase ID: 124229
• Molecular Formular: C13H13NO3
• Molecular Mass: 231.24722
• Monoisotopic Mass: 231.08954328
• SMILES: c1(oc(cc1)CNc1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1ccc(o1)CNc1ccccc1
• InChI: InChI=1S/C13H13NO3/c1-16-13(15)12-8-7-11(17-12)9-14-10-5-3-2-4-6-10/h2-8,14H,9H2,1H3
• InChIKey: LLABZWGUDALVPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-[(phenylamino)methyl]furan-2-carboxylate
• IUPAC Traditional name: methyl 5-[(phenylamino)methyl]furan-2-carboxylate
• Synonyms: methyl 5-((phenylamino)methyl)furan-2-carboxylate

Database IDs

• PubChem SID: 162218582
• PubChem CID: 751547

CALCULATED PROPERTIES

• Acid pKa: 19.518976
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.152363
• LogD (pH = 7.4): 2.1541984
• Log P: 2.1542218
• Molar Refractivity: 65.1581 cm^3
• Polarizability: 24.202652 Å^3
• Polar Surface Area: 51.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true