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

• ChemBase ID: 24115
• Molecular Formular: C12H13NO2
• Molecular Mass: 203.23712
• Monoisotopic Mass: 203.09462866
• SMILES: c1(oc(cc1)CO)c1c(c(N)ccc1)C
• Canonical SMILES: OCc1ccc(o1)c1cccc(c1C)N
• InChI: InChI=1S/C12H13NO2/c1-8-10(3-2-4-11(8)13)12-6-5-9(7-14)15-12/h2-6,14H,7,13H2,1H3
• InChIKey: DKEGWDUJJTYEMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD05843221
• PubChem SID: 160987422
• PubChem CID: 2988954

CALCULATED PROPERTIES

• Acid pKa: 13.773764
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.5131062
• LogD (pH = 7.4): 1.5178041
• Log P: 1.5178646
• Molar Refractivity: 60.0201 cm^3
• Polarizability: 23.515787 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