3-(thiophen-2-yl)-1,2-dihydroquinoxalin-2-one

• ChemBase ID: 299915
• Molecular Formular: C12H8N2OS
• Molecular Mass: 228.26972
• Monoisotopic Mass: 228.03573389
• SMILES: c1ccc2c(c1)[nH]c(=O)c(n2)c1cccs1
• Canonical SMILES: O=c1[nH]c2ccccc2nc1c1cccs1
• InChI: InChI=1S/C12H8N2OS/c15-12-11(10-6-3-7-16-10)13-8-4-1-2-5-9(8)14-12/h1-7H,(H,14,15)
• InChIKey: PWIKCZVHLJFOFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(thiophen-2-yl)-1,2-dihydroquinoxalin-2-one
• IUPAC Traditional name: 3-(thiophen-2-yl)-1H-quinoxalin-2-one
• Synonyms: 3-(2-Thienyl)-2(1H)-quinoxalinone

Database IDs

• MDL Number: MFCD00663403
• PubChem SID: 180685446
• PubChem CID: 723698

CALCULATED PROPERTIES

• Acid pKa: 11.284859
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7986162
• LogD (pH = 7.4): 2.798563
• Log P: 2.798617
• Molar Refractivity: 66.1105 cm^3
• Polarizability: 23.43293 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 97%