{5-methylfuro[2,3-b]pyridin-2-yl}methanol

• ChemBase ID: 51688
• Molecular Formular: C9H9NO2
• Molecular Mass: 163.17326
• Monoisotopic Mass: 163.06332853
• SMILES: c1(cnc2c(c1)cc(o2)CO)C
• Canonical SMILES: OCc1cc2c(o1)ncc(c2)C
• InChI: InChI=1S/C9H9NO2/c1-6-2-7-3-8(5-11)12-9(7)10-4-6/h2-4,11H,5H2,1H3
• InChIKey: GIGQFINHHUTCAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {5-methylfuro[2,3-b]pyridin-2-yl}methanol
• IUPAC Traditional name: {5-methylfuro[2,3-b]pyridin-2-yl}methanol
• Synonyms: (5-Methylfuro[2,3-b]pyridin-2-yl)methanol; (5-Methylfuro[2,3-b]pyridin-2-yl)methanol

Database IDs

• MDL Number: MFCD16628267
• PubChem SID: 162056451
• PubChem CID: 49761650

CALCULATED PROPERTIES

• Acid pKa: 13.6517725
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.94823
• LogD (pH = 7.4): 0.94823134
• Log P: 0.9482316
• Molar Refractivity: 44.4294 cm^3
• Polarizability: 17.365234 Å^3
• Polar Surface Area: 46.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C9H9NO2

DETAILS

Sigma Aldrich - ADE001206

Other Notes
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