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

• ChemBase ID: 248505
• Molecular Formular: C9H11NO2
• Molecular Mass: 165.18914
• Monoisotopic Mass: 165.0789786
• SMILES: n1cc2c(cc1CO)CCCO2
• Canonical SMILES: OCc1ncc2c(c1)CCCO2
• InChI: InChI=1S/C9H11NO2/c11-6-8-4-7-2-1-3-12-9(7)5-10-8/h4-5,11H,1-3,6H2
• InChIKey: QXVCUSYHDODUGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2H,3H,4H-pyrano[2,3-c]pyridin-6-ylmethanol
• IUPAC Traditional name: 2H,3H,4H-pyrano[2,3-c]pyridin-6-ylmethanol
• Synonyms: 2H,3H,4H-pyrano[2,3-c]pyridin-6-ylmethanol

Database IDs

• MDL Number: MFCD18802895
• PubChem SID: 164304415
• PubChem CID: 22313361

CALCULATED PROPERTIES

• Acid pKa: 14.265483
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.23936246
• LogD (pH = 7.4): 0.3940667
• Log P: 0.39648142
• Molar Refractivity: 44.5686 cm^3
• Polarizability: 17.289223 Å^3
• Polar Surface Area: 42.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.021

Product Information

• Purity: 95%