2-methoxyquinoline-3-carbaldehyde

• ChemBase ID: 18837
• Molecular Formular: C11H9NO2
• Molecular Mass: 187.19466
• Monoisotopic Mass: 187.06332853
• SMILES: n1c(c(cc2c1cccc2)C=O)OC
• Canonical SMILES: COc1nc2ccccc2cc1C=O
• InChI: InChI=1S/C11H9NO2/c1-14-11-9(7-13)6-8-4-2-3-5-10(8)12-11/h2-7H,1H3
• InChIKey: HMZDGMVJEGFPHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxyquinoline-3-carbaldehyde
• IUPAC Traditional name: 2-methoxyquinoline-3-carbaldehyde
• Synonyms: 2-Methoxy-quinoline-3-carbaldehyde; 2-methoxyquinoline-3-carbaldehyde

Database IDs

• CAS Number: 139549-06-7
• MDL Number: MFCD03864951
• PubChem SID: 160982144
• PubChem CID: 838868

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2801573
• LogD (pH = 7.4): 2.2801886
• Log P: 2.280189
• Molar Refractivity: 53.34 cm^3
• Polarizability: 21.371714 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.732

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%