6-chloroquinoxaline-2,3-diol

• ChemBase ID: 75266
• Molecular Formular: C8H5ClN2O2
• Molecular Mass: 196.5905
• Monoisotopic Mass: 196.00395509
• SMILES: n1c(c(nc2cc(ccc12)Cl)O)O
• Canonical SMILES: Clc1ccc2c(c1)nc(c(n2)O)O
• InChI: InChI=1S/C8H5ClN2O2/c9-4-1-2-5-6(3-4)11-8(13)7(12)10-5/h1-3H,(H,10,12)(H,11,13)
• InChIKey: RNOLFZACEWWIHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloroquinoxaline-2,3-diol
• IUPAC Traditional name: 6-chloroquinoxaline-2,3-diol
• Synonyms: 2,3-DIHYDROXY-6-CHLORO QUINOXALINE; 2,3-Dihydroxy-6-chloroquinoxaline; 6-Chloroquinoxaline-2,3-diol

Database IDs

• CAS Number: 6639-79-8
• MDL Number: MFCD00047592
• PubChem SID: 162040184
• PubChem CID: 81143

CALCULATED PROPERTIES

• Acid pKa: 11.100231
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.4849064
• LogD (pH = 7.4): 2.484822
• Log P: 2.4849074
• Molar Refractivity: 46.844 cm^3
• Polarizability: 19.160807 Å^3
• Polar Surface Area: 66.24 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%

DETAILS

MP Biomedicals - 05222825

MP Biomedicals Rare Chemical collection