2,6-dimethoxyquinoline-3-carbaldehyde

• ChemBase ID: 18526
• Molecular Formular: C12H11NO3
• Molecular Mass: 217.22064
• Monoisotopic Mass: 217.07389322
• SMILES: n1c(c(cc2c1ccc(c2)OC)C=O)OC
• Canonical SMILES: COc1ccc2c(c1)cc(c(n2)OC)C=O
• InChI: InChI=1S/C12H11NO3/c1-15-10-3-4-11-8(6-10)5-9(7-14)12(13-11)16-2/h3-7H,1-2H3
• InChIKey: QEVPUKVDQCVMGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dimethoxyquinoline-3-carbaldehyde
• IUPAC Traditional name: 2,6-dimethoxyquinoline-3-carbaldehyde
• Synonyms: 2,6-Dimethoxy-quinoline-3-carbaldehyde

Database IDs

• MDL Number: MFCD07364443
• PubChem SID: 160981833
• PubChem CID: 6484203

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1224754
• LogD (pH = 7.4): 2.1225173
• Log P: 2.1225178
• Molar Refractivity: 59.8032 cm^3
• Polarizability: 23.873892 Å^3
• Polar Surface Area: 48.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false