quinoxalin-5-ol

• ChemBase ID: 67569
• Molecular Formular: C8H6N2O
• Molecular Mass: 146.14604
• Monoisotopic Mass: 146.04801282
• SMILES: n1ccnc2c(cccc12)O
• Canonical SMILES: Oc1cccc2c1nccn2
• InChI: InChI=1S/C8H6N2O/c11-7-3-1-2-6-8(7)10-5-4-9-6/h1-5,11H
• InChIKey: ZUQDDQFXSNXEOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: quinoxalin-5-ol
• IUPAC Traditional name: 5-quinoxalinol
• Synonyms: Quinoxalin-5-ol; 5-Hydroxyquinoxaline; 5-Hydroxyquinoxaline

Database IDs

• CAS Number: 17056-99-4
• MDL Number: MFCD00972004
• PubChem SID: 162033304
• PubChem CID: 12522983

CALCULATED PROPERTIES

• Acid pKa: 8.311647
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9945043
• LogD (pH = 7.4): 0.9456836
• Log P: 0.995513
• Molar Refractivity: 39.4313 cm^3
• Polarizability: 16.67302 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 100-102°C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95+%; 97%