8-(furan-2-yl)-6-hydroxy-3,3-dimethyl-1H,3H,4H-pyrano[3,4-c]pyridine-5-carbonitrile

• ChemBase ID: 184861
• Molecular Formular: C15H14N2O3
• Molecular Mass: 270.28326
• Monoisotopic Mass: 270.10044232
• SMILES: c1(c2c(c(nc1O)c1occc1)COC(C2)(C)C)C#N
• Canonical SMILES: N#Cc1c(O)nc(c2c1CC(C)(C)OC2)c1ccco1
• InChI: InChI=1S/C15H14N2O3/c1-15(2)6-9-10(7-16)14(18)17-13(11(9)8-20-15)12-4-3-5-19-12/h3-5H,6,8H2,1-2H3,(H,17,18)
• InChIKey: HDJJODXNYLJCBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(furan-2-yl)-6-hydroxy-3,3-dimethyl-1H,3H,4H-pyrano[3,4-c]pyridine-5-carbonitrile
• IUPAC Traditional name: 8-(furan-2-yl)-6-hydroxy-3,3-dimethyl-1H,4H-pyrano[3,4-c]pyridine-5-carbonitrile

Database IDs

• PubChem SID: 164240771
• PubChem CID: 687353

CALCULATED PROPERTIES

• Acid pKa: 9.708492
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6086745
• LogD (pH = 7.4): 2.6066031
• Log P: 2.608701
• Molar Refractivity: 73.0059 cm^3
• Polarizability: 28.785557 Å^3
• Polar Surface Area: 79.28 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds