(6-nitroquinolin-2-yl)methanol

• ChemBase ID: 806601
• Molecular Formular: C10H8N2O3
• Molecular Mass: 204.18212
• Monoisotopic Mass: 204.05349213
• SMILES: C(O)c1ccc2c(ccc(c2)[N+](=O)[O-])n1
• Canonical SMILES: OCc1ccc2c(n1)ccc(c2)[N+](=O)[O-]
• InChI: InChI=1S/C10H8N2O3/c13-6-8-2-1-7-5-9(12(14)15)3-4-10(7)11-8/h1-5,13H,6H2
• InChIKey: JDYYLMAWYVNLPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6-nitroquinolin-2-yl)methanol
• IUPAC Traditional name: (6-nitroquinolin-2-yl)methanol
• Synonyms: (6-NITROQUINOLIN-2-YL)METHANOL

Database IDs

• CAS Number: 889944-45-0

CALCULATED PROPERTIES

• Acid pKa: 14.126502
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3836714
• LogD (pH = 7.4): 1.3849899
• Log P: 1.3850068
• Molar Refractivity: 52.5935 cm^3
• Polarizability: 21.257786 Å^3
• Polar Surface Area: 76.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%