1H,3H-thieno[3,4-b]quinoxaline-6-carbonitrile

• ChemBase ID: 300160
• Molecular Formular: C11H7N3S
• Molecular Mass: 213.25838
• Monoisotopic Mass: 213.03606824
• SMILES: c1cc2c(cc1C#N)nc1c(n2)CSC1
• Canonical SMILES: N#Cc1ccc2c(c1)nc1c(n2)CSC1
• InChI: InChI=1S/C11H7N3S/c12-4-7-1-2-8-9(3-7)14-11-6-15-5-10(11)13-8/h1-3H,5-6H2
• InChIKey: RHAQHNRQPSWJRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H,3H-thieno[3,4-b]quinoxaline-6-carbonitrile
• IUPAC Traditional name: 1H,3H-thieno[3,4-b]quinoxaline-6-carbonitrile
• Synonyms: 5-Cyanoquinoxalino[2,3-c]tetrahydrothiophene; 1,3-Dihydrothieno[3,4-b]quinoxaline-6-carbonitrile; 6-Cyano-1,3-dihydrothieno[3,4-b]quinoxaline

Database IDs

• MDL Number: MFCD22682992

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4214824
• LogD (pH = 7.4): 1.4214846
• Log P: 1.4214847
• Molar Refractivity: 58.4237 cm^3
• Polarizability: 23.913355 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: X
• UN Number: UN3439
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 9-26-36/37-60
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H311-H332-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P361-P405-P501

Product Information

• Purity: 97%