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

• ChemBase ID: 17693
• Molecular Formular: C12H13NO3
• Molecular Mass: 219.23652
• Monoisotopic Mass: 219.08954328
• SMILES: c1(c2cc(c(cc2)OC)N)oc(cc1)CO
• Canonical SMILES: COc1ccc(cc1N)c1ccc(o1)CO
• InChI: InChI=1S/C12H13NO3/c1-15-12-4-2-8(6-10(12)13)11-5-3-9(7-14)16-11/h2-6,14H,7,13H2,1H3
• InChIKey: MFISSPNBPYMOEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD05843224
• PubChem SID: 160981000
• PubChem CID: 2978982

CALCULATED PROPERTIES

• Acid pKa: 13.777424
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.84183675
• LogD (pH = 7.4): 0.8467093
• Log P: 0.84677196
• Molar Refractivity: 61.4421 cm^3
• Polarizability: 24.25378 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