5,7-dimethoxyquinoline-3-carbaldehyde

• ChemBase ID: 261652
• Molecular Formular: C12H11NO3
• Molecular Mass: 217.22064
• Monoisotopic Mass: 217.07389322
• SMILES: c12c(ncc(c2)C=O)cc(cc1OC)OC
• Canonical SMILES: COc1cc(OC)c2c(c1)ncc(c2)C=O
• InChI: InChI=1S/C12H11NO3/c1-15-9-4-11-10(12(5-9)16-2)3-8(7-14)6-13-11/h3-7H,1-2H3
• InChIKey: REMMPEQBRHIIEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-dimethoxyquinoline-3-carbaldehyde
• IUPAC Traditional name: 5,7-dimethoxyquinoline-3-carbaldehyde
• Synonyms: 5,7-dimethoxyquinoline-3-carbaldehyde

Database IDs

• MDL Number: MFCD10696341
• PubChem SID: 164317562
• PubChem CID: 45791860

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.508753
• LogD (pH = 7.4): 1.5278113
• Log P: 1.5280603
• Molar Refractivity: 59.4897 cm^3
• Polarizability: 23.871878 Å^3
• Polar Surface Area: 48.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.436

Product Information

• Purity: 95%; 98%