3-methoxyquinoline

• ChemBase ID: 69178
• Molecular Formular: C10H9NO
• Molecular Mass: 159.18456
• Monoisotopic Mass: 159.06841391
• SMILES: n1cc(cc2ccccc12)OC
• Canonical SMILES: COc1cnc2c(c1)cccc2
• InChI: InChI=1S/C10H9NO/c1-12-9-6-8-4-2-3-5-10(8)11-7-9/h2-7H,1H3
• InChIKey: AQCRFDKOKZGTDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxyquinoline
• IUPAC Traditional name: 3-methoxyquinoline
• Synonyms: 3-Methoxyquinoline

Database IDs

• CAS Number: 6931-17-5
• MDL Number: MFCD16619425
• PubChem SID: 162034907
• PubChem CID: 575807

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9620156
• LogD (pH = 7.4): 1.973086
• Log P: 1.9732292
• Molar Refractivity: 46.4425 cm^3
• Polarizability: 19.517538 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%