8-hydroxyquinolin-1-ium-1-olate

• ChemBase ID: 70460
• Molecular Formular: C9H7NO2
• Molecular Mass: 161.15738
• Monoisotopic Mass: 161.04767847
• SMILES: [n+]1(cccc2cccc(c12)O)[O-]
• Canonical SMILES: [O-][n+]1cccc2c1c(O)ccc2
• InChI: InChI=1S/C9H7NO2/c11-8-5-1-3-7-4-2-6-10(12)9(7)8/h1-6,11H
• InChIKey: FJKUOCCQEBLPNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-hydroxyquinolin-1-ium-1-olate
• IUPAC Traditional name: 8-hydroxyquinolin-1-ium-1-olate
• Synonyms: 8-Hydroxyquinoline N-oxide; 8-Quinolinol N-oxide; 8-Hydroxyquinoline 1-oxide; Quinolin-8-ol N-oxide; 8-Hydroxyquinoline N-oxide; 8-Quinolinol 1-Oxide; 8-Hydroxyquinoline 1-Oxide; o-Hydroxyquinoline N-Oxide; NSC 21656; 8-羟基喹啉氮氧化物; 8-羟基喹啉-N-氧化物

Database IDs

• CAS Number: 1127-45-3
• EC Number: 214-430-3
• MDL Number: MFCD00006739
• Beilstein Number: 128737
• PubChem SID: 24847483; 162036176
• PubChem CID: 14312

CALCULATED PROPERTIES

• Acid pKa: 8.586057
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.72796017
• LogD (pH = 7.4): 0.70112973
• Log P: 0.728316
• Molar Refractivity: 45.8677 cm^3
• Polarizability: 18.017443 Å^3
• Polar Surface Area: 45.69 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Chloroform; DMSO; Ethyl Acetate; Methanol
• Apperance: Yellow Solid
• Melting Point: 135-138 °C; 135-138 °C(lit.); 136-138°C; 138-140°C

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: IRRITANT; Irritant/Hygroscopic
• RTECS: VC8238500
• German water hazard class: 3
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥97.0% (HPLC); 95+%; 98%
• Grade: purum
• Empirical Formula (Hill Notation): C9H7NO2

DETAILS

Sigma Aldrich - 122335

Packaging
5, 10 g in glass bottle

Toronto Research Chemicals - H953270

A quinoline derivative; shows mutagenic activity.

REFERENCES

• Bradford, M., et al.: Anal. Biochem., 72, 248 (1976)
• Sigler, K., et al.: Folia Microbiol., 44, 587 (1999)