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

• ChemBase ID: 239729
• Molecular Formular: C14H15N3O2S
• Molecular Mass: 289.3528
• Monoisotopic Mass: 289.08849774
• SMILES: c1(nc2c(nc1SCC(=O)O)cccc2)N1CCCC1
• Canonical SMILES: OC(=O)CSc1nc2ccccc2nc1N1CCCC1
• InChI: InChI=1S/C14H15N3O2S/c18-12(19)9-20-14-13(17-7-3-4-8-17)15-10-5-1-2-6-11(10)16-14/h1-2,5-6H,3-4,7-9H2,(H,18,19)
• InChIKey: ONDGQNHOGSDAEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07364251
• PubChem SID: 164295639
• PubChem CID: 16637063

CALCULATED PROPERTIES

• Acid pKa: 3.9484437
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2178719
• LogD (pH = 7.4): -0.40196997
• Log P: 2.6707878
• Molar Refractivity: 79.0381 cm^3
• Polarizability: 31.08393 Å^3
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.687

Product Information

• Purity: 95%