6-oxo-2H,5H,6H-[1,3]dioxolo[4,5-g]quinoline-7-carbaldehyde

• ChemBase ID: 113952
• Molecular Formular: C11H7NO4
• Molecular Mass: 217.17758
• Monoisotopic Mass: 217.03750771
• SMILES: c1(c(=O)[nH]c2c(c1)cc1c(c2)OCO1)C=O
• Canonical SMILES: O=Cc1cc2cc3OCOc3cc2[nH]c1=O
• InChI: InChI=1S/C11H7NO4/c13-4-7-1-6-2-9-10(16-5-15-9)3-8(6)12-11(7)14/h1-4H,5H2,(H,12,14)
• InChIKey: JHECNOLILDQPIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-oxo-2H,5H,6H-[1,3]dioxolo[4,5-g]quinoline-7-carbaldehyde
• IUPAC Traditional name: 6-oxo-2H,5H-[1,3]dioxolo[4,5-g]quinoline-7-carbaldehyde
• Synonyms: 6-Oxo-5,6-dihydro[1,3]dioxolo[4,5-g]quinoline-7-carbaldehyde; 6-oxo-5,6-dihydro-[1,3]dioxolo[4,5-g]quinoline-7-carbaldehyde

Database IDs

• MDL Number: MFCD02596873
• PubChem SID: 162098827
• PubChem CID: 3145231

CALCULATED PROPERTIES

• Acid pKa: 12.983734
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6490026
• LogD (pH = 7.4): 0.6490016
• Log P: 0.6490027
• Molar Refractivity: 56.195 cm^3
• Polarizability: 20.597893 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.543

Product Information

• Purity: 95+%
• Classification: Derivatives & analogs of Natural Compounds