2-{[3-(2,6-dimethylmorpholin-4-yl)quinoxalin-2-yl]sulfanyl}acetic acid

• ChemBase ID: 239732
• Molecular Formular: C16H19N3O3S
• Molecular Mass: 333.40536
• Monoisotopic Mass: 333.11471248
• SMILES: c1(N2CC(OC(C2)C)C)nc2c(nc1SCC(=O)O)cccc2
• Canonical SMILES: OC(=O)CSc1nc2ccccc2nc1N1CC(C)OC(C1)C
• InChI: InChI=1S/C16H19N3O3S/c1-10-7-19(8-11(2)22-10)15-16(23-9-14(20)21)18-13-6-4-3-5-12(13)17-15/h3-6,10-11H,7-9H2,1-2H3,(H,20,21)
• InChIKey: XQLXFQIVCWOBDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[3-(2,6-dimethylmorpholin-4-yl)quinoxalin-2-yl]sulfanyl}acetic acid
• IUPAC Traditional name: {[3-(2,6-dimethylmorpholin-4-yl)quinoxalin-2-yl]sulfanyl}acetic acid
• Synonyms: 2-{[3-(2,6-dimethylmorpholin-4-yl)quinoxalin-2-yl]sulfanyl}acetic acid

Database IDs

• MDL Number: MFCD07364254
• PubChem SID: 164295642
• PubChem CID: 16637066

CALCULATED PROPERTIES

• Acid pKa: 3.9834347
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.46559
• LogD (pH = 7.4): -0.17118628
• Log P: 2.8931308
• Molar Refractivity: 89.4092 cm^3
• Polarizability: 35.464535 Å^3
• Polar Surface Area: 75.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.902

Product Information

• Purity: 95%