5-(azepan-1-ylmethyl)quinolin-8-ol

• ChemBase ID: 279937
• Molecular Formular: C16H20N2O
• Molecular Mass: 256.3428
• Monoisotopic Mass: 256.15756327
• SMILES: c12c(c(CN3CCCCCC3)ccc2O)cccn1
• Canonical SMILES: Oc1ccc(c2c1nccc2)CN1CCCCCC1
• InChI: InChI=1S/C16H20N2O/c19-15-8-7-13(14-6-5-9-17-16(14)15)12-18-10-3-1-2-4-11-18/h5-9,19H,1-4,10-12H2
• InChIKey: XRTMJBANLXBOSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(azepan-1-ylmethyl)quinolin-8-ol
• IUPAC Traditional name: 5-(azepan-1-ylmethyl)quinolin-8-ol
• Synonyms: 5-(azepan-1-ylmethyl)quinolin-8-ol

Database IDs

• MDL Number: MFCD08445097
• PubChem SID: 164335847
• PubChem CID: 16228516

CALCULATED PROPERTIES

• Acid pKa: 8.4041815
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.2838659
• LogD (pH = 7.4): 1.0682485
• Log P: 1.9728876
• Molar Refractivity: 77.2459 cm^3
• Polarizability: 31.296732 Å^3
• Polar Surface Area: 36.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.663

Product Information

• Purity: 95%