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

• ChemBase ID: 239733
• Molecular Formular: C14H17N3O2S
• Molecular Mass: 291.36868
• Monoisotopic Mass: 291.1041478
• SMILES: c1(nc2c(nc1SCC(=O)O)cccc2)N(CC)CC
• Canonical SMILES: CCN(c1nc2ccccc2nc1SCC(=O)O)CC
• InChI: InChI=1S/C14H17N3O2S/c1-3-17(4-2)13-14(20-9-12(18)19)16-11-8-6-5-7-10(11)15-13/h5-8H,3-4,9H2,1-2H3,(H,18,19)
• InChIKey: IBPHPZKLBTYFDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07364255
• PubChem SID: 164295643
• PubChem CID: 16637067

CALCULATED PROPERTIES

• Acid pKa: 4.0581217
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.635135
• LogD (pH = 7.4): -0.029747868
• Log P: 2.9902256
• Molar Refractivity: 80.9943 cm^3
• Polarizability: 31.811707 Å^3
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.631

Product Information

• Purity: 95%