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

• ChemBase ID: 239996
• Molecular Formular: C16H19N3O2S
• Molecular Mass: 317.40596
• Monoisotopic Mass: 317.11979786
• SMILES: c1(nc2c(nc1SCC(=O)O)cccc2)N1CCCCCC1
• Canonical SMILES: OC(=O)CSc1nc2ccccc2nc1N1CCCCCC1
• InChI: InChI=1S/C16H19N3O2S/c20-14(21)11-22-16-15(19-9-5-1-2-6-10-19)17-12-7-3-4-8-13(12)18-16/h3-4,7-8H,1-2,5-6,9-11H2,(H,20,21)
• InChIKey: BASCJVLIXXTWOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09959890
• PubChem SID: 164295906
• PubChem CID: 46741293

CALCULATED PROPERTIES

• Acid pKa: 4.075917
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.235343
• LogD (pH = 7.4): 0.56343406
• Log P: 3.575067
• Molar Refractivity: 88.2401 cm^3
• Polarizability: 34.766434 Å^3
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.805

Product Information

• Purity: 95%