3-(morpholin-4-yl)quinoxalin-2-ol

• ChemBase ID: 231332
• Molecular Formular: C12H13N3O2
• Molecular Mass: 231.25052
• Monoisotopic Mass: 231.10077667
• SMILES: c1(nc2c(nc1O)cccc2)N1CCOCC1
• Canonical SMILES: Oc1nc2ccccc2nc1N1CCOCC1
• InChI: InChI=1S/C12H13N3O2/c16-12-11(15-5-7-17-8-6-15)13-9-3-1-2-4-10(9)14-12/h1-4H,5-8H2,(H,14,16)
• InChIKey: XGIHSLWERDNSQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(morpholin-4-yl)quinoxalin-2-ol
• IUPAC Traditional name: 3-(morpholin-4-yl)quinoxalin-2-ol
• Synonyms: 3-Morpholin-4-yl-quinoxalin-2-ol

Database IDs

• CAS Number: 2725-16-8
• MDL Number: MFCD03965869
• PubChem SID: 164287242
• PubChem CID: 2388925

CALCULATED PROPERTIES

• Acid pKa: 12.073509
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.0732505
• LogD (pH = 7.4): 2.0739534
• Log P: 2.0739715
• Molar Refractivity: 63.5614 cm^3
• Polarizability: 25.123528 Å^3
• Polar Surface Area: 58.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 209 - 211°C
• Hydrophobicity(logP): 2.464

Product Information

• Purity: 95%