3-(3-methylquinoxalin-2-yl)propane-1,2-diol

• ChemBase ID: 173563
• Molecular Formular: C12H14N2O2
• Molecular Mass: 218.25176
• Monoisotopic Mass: 218.1055277
• SMILES: c1ccc2c(c1)nc(c(n2)CC(CO)O)C
• Canonical SMILES: OCC(Cc1nc2ccccc2nc1C)O
• InChI: InChI=1S/C12H14N2O2/c1-8-12(6-9(16)7-15)14-11-5-3-2-4-10(11)13-8/h2-5,9,15-16H,6-7H2,1H3
• InChIKey: CCBIPYAGMOPMCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-methylquinoxalin-2-yl)propane-1,2-diol
• IUPAC Traditional name: 3-(3-methylquinoxalin-2-yl)propane-1,2-diol
• Synonyms: 3-(3-Methyl-2-quinoxalinyl)-1,2-propanediol; 2-Methyl-3-(2',3'-dihydroxypropyl)quinoxaline

Database IDs

• CAS Number: 42015-36-1
• PubChem SID: 164229473
• PubChem CID: 13181289

CALCULATED PROPERTIES

• Acid pKa: 14.059972
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.35107112
• LogD (pH = 7.4): 0.35124612
• Log P: 0.35124844
• Molar Refractivity: 58.9975 cm^3
• Polarizability: 24.501091 Å^3
• Polar Surface Area: 66.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMF; DMSO; Ethanol; Methanol; Water
• Apperance: Brown Solid
• Melting Point: 119-121°C

DETAILS

Toronto Research Chemicals - M302225

A food metabolite.