2-methoxy-7-methylquinoline-3-carbaldehyde

• ChemBase ID: 16087
• Molecular Formular: C12H11NO2
• Molecular Mass: 201.22124
• Monoisotopic Mass: 201.0789786
• SMILES: n1c(c(cc2c1cc(cc2)C)C=O)OC
• Canonical SMILES: COc1nc2cc(C)ccc2cc1C=O
• InChI: InChI=1S/C12H11NO2/c1-8-3-4-9-6-10(7-14)12(15-2)13-11(9)5-8/h3-7H,1-2H3
• InChIKey: LBIQZUVODDEHLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-7-methylquinoline-3-carbaldehyde
• IUPAC Traditional name: 2-methoxy-7-methylquinoline-3-carbaldehyde
• Synonyms: 2-Methoxy-7-methyl-quinoline-3-carbaldehyde

Database IDs

• MDL Number: MFCD06800933
• PubChem SID: 160979394
• PubChem CID: 3159667

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.793532
• LogD (pH = 7.4): 2.7936094
• Log P: 2.7936106
• Molar Refractivity: 58.3812 cm^3
• Polarizability: 23.136154 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false