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

• ChemBase ID: 269007
• Molecular Formular: C11H17NO4
• Molecular Mass: 227.25698
• Monoisotopic Mass: 227.11575803
• SMILES: c1(oc(cc1)CNCCOCC)C(=O)OC
• Canonical SMILES: CCOCCNCc1ccc(o1)C(=O)OC
• InChI: InChI=1S/C11H17NO4/c1-3-15-7-6-12-8-9-4-5-10(16-9)11(13)14-2/h4-5,12H,3,6-8H2,1-2H3
• InChIKey: UHFDJSLTBWSVSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12056372
• PubChem SID: 164324917
• PubChem CID: 43778452

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2759608
• LogD (pH = 7.4): 0.3943378
• Log P: 0.8251518
• Molar Refractivity: 59.3918 cm^3
• Polarizability: 23.088488 Å^3
• Polar Surface Area: 60.7 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.215

Product Information

• Purity: 95%