5-methoxy-4-methylquinoline

• ChemBase ID: 118079
• Molecular Formular: C11H11NO
• Molecular Mass: 173.21114
• Monoisotopic Mass: 173.08406398
• SMILES: c12c(nccc2C)cccc1OC
• Canonical SMILES: COc1cccc2c1c(C)ccn2
• InChI: InChI=1S/C11H11NO/c1-8-6-7-12-9-4-3-5-10(13-2)11(8)9/h3-7H,1-2H3
• InChIKey: GJEPJSJPOFNPKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-4-methylquinoline
• IUPAC Traditional name: 5-methoxy-4-methylquinoline
• Synonyms: 5-methoxy-4-methylquinoline

Database IDs

• MDL Number: MFCD16653378
• PubChem SID: 162089498
• PubChem CID: 45496746

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9873031
• LogD (pH = 7.4): 2.4737148
• Log P: 2.4866507
• Molar Refractivity: 51.4837 cm^3
• Polarizability: 21.282795 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.358

Product Information

• Purity: 95+%