6-nitroquinolin-8-ol

• ChemBase ID: 76560
• Molecular Formular: C9H6N2O3
• Molecular Mass: 190.15554
• Monoisotopic Mass: 190.03784206
• SMILES: [N+](=O)(c1cc2cccnc2c(c1)O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(O)c2c(c1)cccn2
• InChI: InChI=1S/C9H6N2O3/c12-8-5-7(11(13)14)4-6-2-1-3-10-9(6)8/h1-5,12H
• InChIKey: BVBQGQLGXJDKLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-nitroquinolin-8-ol
• IUPAC Traditional name: 6-nitroquinolin-8-ol
• Synonyms: 6-Nitroquinolin-8-ol; 8-Hydroxy-6-nitroquinoline; 6-nitroquinolin-8-ol

Database IDs

• CAS Number: 16727-28-9
• MDL Number: MFCD00466084
• PubChem SID: 162041464
• PubChem CID: 605332

CALCULATED PROPERTIES

• Acid pKa: 7.7983465
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7441155
• LogD (pH = 7.4): 1.6170924
• Log P: 1.7673193
• Molar Refractivity: 49.2849 cm^3
• Polarizability: 19.414843 Å^3
• Polar Surface Area: 78.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.807

Safety Information

• Storage Warning: Irritant/Air Sensitive/Store under Argon

Product Information

• Purity: 95+%