4-(quinoxalin-2-yl)butane-1,2-diol

• ChemBase ID: 167785
• Molecular Formular: C12H14N2O2
• Molecular Mass: 218.25176
• Monoisotopic Mass: 218.1055277
• SMILES: c1ccc2c(c1)nc(cn2)CCC(CO)O
• Canonical SMILES: OCC(CCc1cnc2c(n1)cccc2)O
• InChI: InChI=1S/C12H14N2O2/c15-8-10(16)6-5-9-7-13-11-3-1-2-4-12(11)14-9/h1-4,7,10,15-16H,5-6,8H2
• InChIKey: NGCLMYCHHSCHBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(quinoxalin-2-yl)butane-1,2-diol
• IUPAC Traditional name: 4-(quinoxalin-2-yl)butane-1,2-diol
• Synonyms: 4-(2-Quinoxalinyl)-1,2-butanediol; 2-(3',4'-Dihydroxybutyl)quinoxaline

Database IDs

• CAS Number: 80840-08-0
• PubChem SID: 162261918
• PubChem CID: 45039034

CALCULATED PROPERTIES

• Acid pKa: 14.260005
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.5083657
• LogD (pH = 7.4): 0.50853723
• Log P: 0.5085395
• Molar Refractivity: 59.161 cm^3
• Polarizability: 24.58136 Å^3
• Polar Surface Area: 66.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMP; DMSO; Ethanol; Methanol; Water

DETAILS

Toronto Research Chemicals - D452300

A food metabolite.