2-{[3-(morpholin-4-yl)quinoxalin-2-yl]sulfanyl}acetic acid

• ChemBase ID: 239730
• Molecular Formular: C14H15N3O3S
• Molecular Mass: 305.3522
• Monoisotopic Mass: 305.08341236
• SMILES: c1(nc2c(nc1SCC(=O)O)cccc2)N1CCOCC1
• Canonical SMILES: OC(=O)CSc1nc2ccccc2nc1N1CCOCC1
• InChI: InChI=1S/C14H15N3O3S/c18-12(19)9-21-14-13(17-5-7-20-8-6-17)15-10-3-1-2-4-11(10)16-14/h1-4H,5-9H2,(H,18,19)
• InChIKey: AOYDTDGDJYBVTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07364252
• PubChem SID: 164295640
• PubChem CID: 16637064

CALCULATED PROPERTIES

• Acid pKa: 3.855357
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.5025663
• LogD (pH = 7.4): -1.0740447
• Log P: 2.0413616
• Molar Refractivity: 80.5716 cm^3
• Polarizability: 31.788044 Å^3
• Polar Surface Area: 75.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.864

Product Information

• Purity: 95%