7-oxo-2H,3H,6H,7H-[1,4]dioxino[2,3-g]quinoline-8-carbaldehyde

• ChemBase ID: 19022
• Molecular Formular: C12H9NO4
• Molecular Mass: 231.20416
• Monoisotopic Mass: 231.05315777
• SMILES: c1(c(=O)[nH]c2c(c1)cc1c(c2)OCCO1)C=O
• Canonical SMILES: O=Cc1cc2cc3OCCOc3cc2[nH]c1=O
• InChI: InChI=1S/C12H9NO4/c14-6-8-3-7-4-10-11(17-2-1-16-10)5-9(7)13-12(8)15/h3-6H,1-2H2,(H,13,15)
• InChIKey: VWVPRWORPBEFSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-oxo-2H,3H,6H,7H-[1,4]dioxino[2,3-g]quinoline-8-carbaldehyde
• IUPAC Traditional name: 7-oxo-2H,3H,6H-[1,4]dioxino[2,3-g]quinoline-8-carbaldehyde
• Synonyms: 7-oxo-2,3,6,7-tetrahydro-[1,4]dioxino[2,3-g]quinoline-8-carbaldehyde; 7-Oxo-2,3,6,7-tetrahydro-[1,4]dioxino[2,3-g]-quinoline-8-carbaldehyde

Database IDs

• MDL Number: MFCD03658987
• PubChem SID: 160982329
• PubChem CID: 1602690

CALCULATED PROPERTIES

• Acid pKa: 13.040499
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5389017
• LogD (pH = 7.4): 0.53890073
• Log P: 0.5389017
• Molar Refractivity: 61.3855 cm^3
• Polarizability: 22.427433 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Classification: Derivatives & analogs of Natural Compounds