7,7-dimethyl-4-(pyridin-3-yl)-1H,2H,3H,4H,5H,7H-furo[3,4-b]pyridine-2,5-dione

• ChemBase ID: 225214
• Molecular Formular: C14H14N2O3
• Molecular Mass: 258.27256
• Monoisotopic Mass: 258.10044232
• SMILES: C12=C(C(OC1=O)(C)C)NC(=O)CC2c1cnccc1
• Canonical SMILES: O=C1CC(c2cccnc2)C2=C(N1)C(C)(C)OC2=O
• InChI: InChI=1S/C14H14N2O3/c1-14(2)12-11(13(18)19-14)9(6-10(17)16-12)8-4-3-5-15-7-8/h3-5,7,9H,6H2,1-2H3,(H,16,17)
• InChIKey: CPISANUKPIHHSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7,7-dimethyl-4-(pyridin-3-yl)-1H,2H,3H,4H,5H,7H-furo[3,4-b]pyridine-2,5-dione
• IUPAC Traditional name: 7,7-dimethyl-4-(pyridin-3-yl)-1H,3H,4H-furo[3,4-b]pyridine-2,5-dione

Database IDs

• PubChem SID: 164281124
• PubChem CID: 56723762

CALCULATED PROPERTIES

• Acid pKa: 12.50376
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.054710303
• LogD (pH = 7.4): 0.13438202
• Log P: 0.13552849
• Molar Refractivity: 68.3655 cm^3
• Polarizability: 26.303417 Å^3
• Polar Surface Area: 68.29 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds