4,7,8-trimethoxy-2-oxo-1,2-dihydroquinoline-3-carbaldehyde

• ChemBase ID: 182568
• Molecular Formular: C13H13NO5
• Molecular Mass: 263.24602
• Monoisotopic Mass: 263.07937252
• SMILES: c1(c(c2c([nH]c1=O)c(c(cc2)OC)OC)OC)C=O
• Canonical SMILES: COc1c(OC)ccc2c1[nH]c(=O)c(c2OC)C=O
• InChI: InChI=1S/C13H13NO5/c1-17-9-5-4-7-10(12(9)19-3)14-13(16)8(6-15)11(7)18-2/h4-6H,1-3H3,(H,14,16)
• InChIKey: VWYALKKHDZGUAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,7,8-trimethoxy-2-oxo-1,2-dihydroquinoline-3-carbaldehyde
• IUPAC Traditional name: 4,7,8-trimethoxy-2-oxo-1H-quinoline-3-carbaldehyde

Database IDs

• PubChem SID: 164238478
• PubChem CID: 928053

CALCULATED PROPERTIES

• Acid pKa: 11.042134
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.06970595
• LogD (pH = 7.4): 0.06961308
• Log P: 0.06970714
• Molar Refractivity: 69.998 cm^3
• Polarizability: 25.698477 Å^3
• Polar Surface Area: 73.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Genuine Natural Compounds