8-(1,4-diazepan-1-yl)-7-methoxyquinoline

• ChemBase ID: 798259
• Molecular Formular: C15H19N3O
• Molecular Mass: 257.33086
• Monoisotopic Mass: 257.15281224
• SMILES: c1(c(c2c(cc1)cccn2)N1CCCNCC1)OC
• Canonical SMILES: COc1ccc2c(c1N1CCNCCC1)nccc2
• InChI: InChI=1S/C15H19N3O/c1-19-13-6-5-12-4-2-8-17-14(12)15(13)18-10-3-7-16-9-11-18/h2,4-6,8,16H,3,7,9-11H2,1H3
• InChIKey: RZOLXBDAJYKMGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(1,4-diazepan-1-yl)-7-methoxyquinoline
• IUPAC Traditional name: 8-(1,4-diazepan-1-yl)-7-methoxyquinoline
• Synonyms: 8-(1,4-DIAZEPAN-1-YL)-7-METHOXYQUINOLINE

Database IDs

• CAS Number: 1226694-16-1

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6085207
• LogD (pH = 7.4): -0.53442806
• Log P: 1.6053045
• Molar Refractivity: 76.4919 cm^3
• Polarizability: 30.638315 Å^3
• Polar Surface Area: 37.39 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%