4-(quinoxalin-2-yl)butane-1,2,3-triol

• ChemBase ID: 179135
• Molecular Formular: C12H14N2O3
• Molecular Mass: 234.25116
• Monoisotopic Mass: 234.10044232
• SMILES: c1cccc2c1ncc(n2)CC(O)C(O)CO
• Canonical SMILES: OCC(C(Cc1cnc2c(n1)cccc2)O)O
• InChI: InChI=1S/C12H14N2O3/c15-7-12(17)11(16)5-8-6-13-9-3-1-2-4-10(9)14-8/h1-4,6,11-12,15-17H,5,7H2
• InChIKey: KFKHJQAEESRVHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(quinoxalin-2-yl)butane-1,2,3-triol
• IUPAC Traditional name: 4-(quinoxalin-2-yl)butane-1,2,3-triol
• Synonyms: 4-(2-quinoxalinyl)-1,2,3-Butanetriol; 2-(2',3',4'-Trihydroxybutyl)quinoxaline

Database IDs

• CAS Number: 42015-38-3
• PubChem SID: 164235045
• PubChem CID: 14298609

CALCULATED PROPERTIES

• Acid pKa: 13.264706
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.4105467
• LogD (pH = 7.4): -0.4104584
• Log P: -0.41045666
• Molar Refractivity: 60.3685 cm^3
• Polarizability: 25.198318 Å^3
• Polar Surface Area: 86.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Off-White to Pale Yellow Solid
• Melting Point: 124-126°C

Safety Information

• Storage Condition: Hygroscopic, -20°C Freezer, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - T795050

A food metabolite.