2-{[3-(piperidin-1-yl)quinoxalin-2-yl]sulfanyl}acetic acid

• ChemBase ID: 239734
• Molecular Formular: C15H17N3O2S
• Molecular Mass: 303.37938
• Monoisotopic Mass: 303.1041478
• SMILES: c1(nc2c(nc1SCC(=O)O)cccc2)N1CCCCC1
• Canonical SMILES: OC(=O)CSc1nc2ccccc2nc1N1CCCCC1
• InChI: InChI=1S/C15H17N3O2S/c19-13(20)10-21-15-14(18-8-4-1-5-9-18)16-11-6-2-3-7-12(11)17-15/h2-3,6-7H,1,4-5,8-10H2,(H,19,20)
• InChIKey: MRNOFQJGDRCMDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[3-(piperidin-1-yl)quinoxalin-2-yl]sulfanyl}acetic acid
• IUPAC Traditional name: {[3-(piperidin-1-yl)quinoxalin-2-yl]sulfanyl}acetic acid
• Synonyms: 2-{[3-(piperidin-1-yl)quinoxalin-2-yl]sulfanyl}acetic acid

Database IDs

• MDL Number: MFCD07364256
• PubChem SID: 164295644
• PubChem CID: 15988348

CALCULATED PROPERTIES

• Acid pKa: 4.014921
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.729743
• LogD (pH = 7.4): 0.08128151
• Log P: 3.123834
• Molar Refractivity: 83.6391 cm^3
• Polarizability: 32.924892 Å^3
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.246

Product Information

• Purity: 95%