1-(5-nitroquinolin-6-yl)piperidin-4-ol

• ChemBase ID: 290468
• Molecular Formular: C14H15N3O3
• Molecular Mass: 273.2872
• Monoisotopic Mass: 273.11134136
• SMILES: OC1CCN(c2ccc3ncccc3c2[N+](=O)[O-])CC1
• Canonical SMILES: OC1CCN(CC1)c1ccc2c(c1[N+](=O)[O-])cccn2
• InChI: InChI=1S/C14H15N3O3/c18-10-5-8-16(9-6-10)13-4-3-12-11(2-1-7-15-12)14(13)17(19)20/h1-4,7,10,18H,5-6,8-9H2
• InChIKey: SHUXRLNHGBRMPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-nitroquinolin-6-yl)piperidin-4-ol
• IUPAC Traditional name: 1-(5-nitroquinolin-6-yl)piperidin-4-ol
• Synonyms: 1-(5-Nitroquinolin-6-yl)piperidin-4-ol

Database IDs

• CAS Number: 1133115-89-5
• PubChem SID: 180675999
• PubChem CID: 46739196

CALCULATED PROPERTIES

• Acid pKa: 15.1778555
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4966006
• LogD (pH = 7.4): 1.4969832
• Log P: 1.496988
• Molar Refractivity: 74.4527 cm^3
• Polarizability: 29.044123 Å^3
• Polar Surface Area: 79.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%