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

• ChemBase ID: 17691
• Molecular Formular: C12H13NO2
• Molecular Mass: 203.23712
• Monoisotopic Mass: 203.09462866
• SMILES: c1(c2c(cc(cc2)N)C)oc(cc1)CO
• Canonical SMILES: OCc1ccc(o1)c1ccc(cc1C)N
• InChI: InChI=1S/C12H13NO2/c1-8-6-9(13)2-4-11(8)12-5-3-10(7-14)15-12/h2-6,14H,7,13H2,1H3
• InChIKey: SORLILOOMRTFAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD05843217
• PubChem SID: 160980998
• PubChem CID: 2235818

CALCULATED PROPERTIES

• Acid pKa: 13.7855215
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.5135398
• LogD (pH = 7.4): 1.5178097
• Log P: 1.5178646
• Molar Refractivity: 60.0201 cm^3
• Polarizability: 23.511583 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false