2H,3H,4H-pyrano[2,3-b]pyridin-6-ylmethanol

• ChemBase ID: 65510
• Molecular Formular: C9H11NO2
• Molecular Mass: 165.18914
• Monoisotopic Mass: 165.0789786
• SMILES: c1(cnc2c(c1)CCCO2)CO
• Canonical SMILES: OCc1cnc2c(c1)CCCO2
• InChI: InChI=1S/C9H11NO2/c11-6-7-4-8-2-1-3-12-9(8)10-5-7/h4-5,11H,1-3,6H2
• InChIKey: XBVQYXNQVLAKRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2H,3H,4H-pyrano[2,3-b]pyridin-6-ylmethanol
• IUPAC Traditional name: 2H,3H,4H-pyrano[2,3-b]pyridin-6-ylmethanol
• Synonyms: (3,4-Dihydro-2H-pyrano[2,3-b]pyridin-6-yl)methanol

Database IDs

• MDL Number: MFCD20487110
• PubChem SID: 162031249
• PubChem CID: 71299036

CALCULATED PROPERTIES

• Acid pKa: 14.75373
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.90821856
• LogD (pH = 7.4): 0.9094513
• Log P: 0.90946704
• Molar Refractivity: 45.4043 cm^3
• Polarizability: 17.292566 Å^3
• Polar Surface Area: 42.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false