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

• ChemBase ID: 54330
• Molecular Formular: C12H14N2O4
• Molecular Mass: 250.25056
• Monoisotopic Mass: 250.09535694
• SMILES: c1ccc2c(c1)nc(cn2)C(C(C(CO)O)O)O
• Canonical SMILES: OCC(C(C(c1cnc2c(n1)cccc2)O)O)O
• InChI: InChI=1S/C12H14N2O4/c15-6-10(16)12(18)11(17)9-5-13-7-3-1-2-4-8(7)14-9/h1-5,10-12,15-18H,6H2
• InChIKey: JNOHSLKLTQNYAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(quinoxalin-2-yl)butane-1,2,3,4-tetrol
• IUPAC Traditional name: 1-(quinoxalin-2-yl)butane-1,2,3,4-tetrol
• Synonyms: 1-Quinoxalin-2-yl-butane-1,2,3,4-tetraol; 1-(2-Quinoxalinyl)-1,2,3,4-butanetetrol; NSC 90835; 2-(1',2',3',4'-Tetrahydroxybutyl)quinoxaline

Database IDs

• CAS Number: 80840-09-1
• MDL Number: MFCD01096782
• PubChem SID: 162059093
• PubChem CID: 260008

CALCULATED PROPERTIES

• Acid pKa: 12.352843
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -1.1256454
• LogD (pH = 7.4): -1.1256204
• Log P: -1.1256151
• Molar Refractivity: 61.7067 cm^3
• Polarizability: 25.908907 Å^3
• Polar Surface Area: 106.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol; Water
• Apperance: Light Brown Solid

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%

DETAILS

Toronto Research Chemicals - T295950

A food metabolite.