[5-(3-amino-4-ethoxyphenyl)furan-2-yl]methanol

• ChemBase ID: 17572
• Molecular Formular: C13H15NO3
• Molecular Mass: 233.2631
• Monoisotopic Mass: 233.10519335
• SMILES: c1(c2oc(cc2)CO)cc(c(cc1)OCC)N
• Canonical SMILES: CCOc1ccc(cc1N)c1ccc(o1)CO
• InChI: InChI=1S/C13H15NO3/c1-2-16-13-5-3-9(7-11(13)14)12-6-4-10(8-15)17-12/h3-7,15H,2,8,14H2,1H3
• InChIKey: YXYWXQFOEXAMRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-(3-amino-4-ethoxyphenyl)furan-2-yl]methanol
• IUPAC Traditional name: [5-(3-amino-4-ethoxyphenyl)furan-2-yl]methanol
• Synonyms: [5-(3-Amino-4-ethoxy-phenyl)-furan-2-yl]-methanol

Database IDs

• MDL Number: MFCD07138527
• PubChem SID: 160980879
• PubChem CID: 6462361

CALCULATED PROPERTIES

• Acid pKa: 13.777365
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1985066
• LogD (pH = 7.4): 1.2035155
• Log P: 1.2035799
• Molar Refractivity: 66.1907 cm^3
• Polarizability: 26.096653 Å^3
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false