methyl 5-[(benzylamino)methyl]furan-2-carboxylate hydrochloride

• ChemBase ID: 72144
• Molecular Formular: C14H16ClNO3
• Molecular Mass: 281.73474
• Monoisotopic Mass: 281.08187106
• SMILES: o1c(ccc1C(=O)OC)CNCc1ccccc1.Cl
• Canonical SMILES: COC(=O)c1ccc(o1)CNCc1ccccc1.Cl
• InChI: InChI=1S/C14H15NO3.ClH/c1-17-14(16)13-8-7-12(18-13)10-15-9-11-5-3-2-4-6-11;/h2-8,15H,9-10H2,1H3;1H
• InChIKey: BIIBGZOWGFELSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-[(benzylamino)methyl]furan-2-carboxylate hydrochloride
• IUPAC Traditional name: methyl 5-[(benzylamino)methyl]furan-2-carboxylate hydrochloride
• Synonyms: Methyl 5-[(benzylamino)methyl]-2-furoate hydrochloride

Database IDs

• MDL Number: MFCD07357548
• PubChem SID: 162037297
• PubChem CID: 17389567

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.12568463
• LogD (pH = 7.4): 1.800046
• Log P: 2.2397926
• Molar Refractivity: 68.2123 cm^3
• Polarizability: 26.418776 Å^3
• Polar Surface Area: 51.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT