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

• ChemBase ID: 18538
• Molecular Formular: C12H13NO2
• Molecular Mass: 203.23712
• Monoisotopic Mass: 203.09462866
• SMILES: c1(c2c(cc(cc2)C)N)oc(cc1)CO
• Canonical SMILES: OCc1ccc(o1)c1ccc(cc1N)C
• InChI: InChI=1S/C12H13NO2/c1-8-2-4-10(11(13)6-8)12-5-3-9(7-14)15-12/h2-6,14H,7,13H2,1H3
• InChIKey: ORFBLRMSLNTEPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06739662
• PubChem SID: 160981845
• PubChem CID: 6493172

CALCULATED PROPERTIES

• Acid pKa: 13.773173
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.5160451
• LogD (pH = 7.4): 1.5178415
• Log P: 1.5178646
• Molar Refractivity: 60.0201 cm^3
• Polarizability: 23.514265 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