6,7-dimethoxyquinoline-3-carbaldehyde

• ChemBase ID: 261651
• Molecular Formular: C12H11NO3
• Molecular Mass: 217.22064
• Monoisotopic Mass: 217.07389322
• SMILES: n1c2cc(c(cc2cc(c1)C=O)OC)OC
• Canonical SMILES: O=Cc1cnc2c(c1)cc(c(c2)OC)OC
• InChI: InChI=1S/C12H11NO3/c1-15-11-4-9-3-8(7-14)6-13-10(9)5-12(11)16-2/h3-7H,1-2H3
• InChIKey: SYZJYWHCZGHEKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7-dimethoxyquinoline-3-carbaldehyde
• IUPAC Traditional name: 6,7-dimethoxyquinoline-3-carbaldehyde
• Synonyms: 6,7-dimethoxyquinoline-3-carbaldehyde

Database IDs

• CAS Number: 95395-21-4
• MDL Number: MFCD10696342
• PubChem SID: 164317561
• PubChem CID: 13399861

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5181489
• LogD (pH = 7.4): 1.527934
• Log P: 1.5280603
• Molar Refractivity: 59.4897 cm^3
• Polarizability: 23.870241 Å^3
• Polar Surface Area: 48.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.086

Product Information

• Purity: 95%; 98%