6-chloroquinoxalin-2-ol

• ChemBase ID: 75296
• Molecular Formular: C8H5ClN2O
• Molecular Mass: 180.5911
• Monoisotopic Mass: 180.00904047
• SMILES: n1c(cnc2cc(ccc12)Cl)O
• Canonical SMILES: Clc1ccc2c(c1)ncc(n2)O
• InChI: InChI=1S/C8H5ClN2O/c9-5-1-2-6-7(3-5)10-4-8(12)11-6/h1-4H,(H,11,12)
• InChIKey: SJAZZQLTKBYDHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloroquinoxalin-2-ol
• IUPAC Traditional name: 6-chloroquinoxalin-2-ol
• Synonyms: 2-Hydroxy-6-chloroquinoxaline

Database IDs

• CAS Number: 2427-71-6
• MDL Number: MFCD03265373
• PubChem SID: 162040214
• PubChem CID: 75507

CALCULATED PROPERTIES

• Acid pKa: 11.51234
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1940088
• LogD (pH = 7.4): 2.1939821
• Log P: 2.1940153
• Molar Refractivity: 44.5496 cm^3
• Polarizability: 18.526356 Å^3
• Polar Surface Area: 46.01 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true