(5-methylfuran-2-yl)(pyridin-3-yl)methanol

• ChemBase ID: 143666
• Molecular Formular: C11H11NO2
• Molecular Mass: 189.21054
• Monoisotopic Mass: 189.0789786
• SMILES: Cc1ccc(o1)C(c1cccnc1)O
• Canonical SMILES: Cc1ccc(o1)C(c1cccnc1)O
• InChI: InChI=1S/C11H11NO2/c1-8-4-5-10(14-8)11(13)9-3-2-6-12-7-9/h2-7,11,13H,1H3
• InChIKey: IAJIUQPRKJRSLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-methylfuran-2-yl)(pyridin-3-yl)methanol
• IUPAC Traditional name: (5-methylfuran-2-yl)(pyridin-3-yl)methanol
• Synonyms: (5-Methyl-2-furyl)(pyridin-3-yl)methanol; (5-methyl-2-furyl)(pyridin-3-yl)methanol

Database IDs

• CAS Number: 356554-26-2
• MDL Number: MFCD03110165
• PubChem SID: 162237883
• PubChem CID: 649084

CALCULATED PROPERTIES

• Acid pKa: 12.52313
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9802087
• LogD (pH = 7.4): 1.0315624
• Log P: 1.0322717
• Molar Refractivity: 52.5404 cm^3
• Polarizability: 20.103601 Å^3
• Polar Surface Area: 46.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C11H11NO2

DETAILS

Sigma Aldrich - CBR00436

Other Notes
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