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

• ChemBase ID: 14885
• Molecular Formular: C12H13NO3
• Molecular Mass: 219.23652
• Monoisotopic Mass: 219.08954328
• SMILES: c1(c2oc(cc2)CO)c(cc(cc1)N)OC
• Canonical SMILES: OCc1ccc(o1)c1ccc(cc1OC)N
• InChI: InChI=1S/C12H13NO3/c1-15-12-6-8(13)2-4-10(12)11-5-3-9(7-14)16-11/h2-6,14H,7,13H2,1H3
• InChIKey: FJBAMZUXNYAHKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-(4-amino-2-methoxyphenyl)furan-2-yl]methanol
• IUPAC Traditional name: [5-(4-amino-2-methoxyphenyl)furan-2-yl]methanol
• Synonyms: [5-(4-Amino-2-methoxy-phenyl)-furan-2-yl]-methanol; (5-(4-amino-2-methoxyphenyl)furan-2-yl)methanol

Database IDs

• MDL Number: MFCD05238027
• PubChem SID: 160978192
• PubChem CID: 1090742

CALCULATED PROPERTIES

• Acid pKa: 13.763056
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.8453214
• LogD (pH = 7.4): 0.8467535
• Log P: 0.84677196
• Molar Refractivity: 61.4421 cm^3
• Polarizability: 24.254757 Å^3
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false