N-tert-butyl-3,6,7-trichloroquinoxalin-2-amine

• ChemBase ID: 75565
• Molecular Formular: C12H12Cl3N3
• Molecular Mass: 304.60278
• Monoisotopic Mass: 303.00968044
• SMILES: n1c(c(nc2cc(c(cc12)Cl)Cl)Cl)NC(C)(C)C
• Canonical SMILES: Clc1nc2cc(Cl)c(cc2nc1NC(C)(C)C)Cl
• InChI: InChI=1S/C12H12Cl3N3/c1-12(2,3)18-11-10(15)16-8-4-6(13)7(14)5-9(8)17-11/h4-5H,1-3H3,(H,17,18)
• InChIKey: VYVZWMSFMRFPIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-tert-butyl-3,6,7-trichloroquinoxalin-2-amine
• IUPAC Traditional name: N-tert-butyl-3,6,7-trichloroquinoxalin-2-amine
• Synonyms: N-(tert-Butyl)-3,6,7-trichloroquinoxalin-2-amine; N-(tert-Butyl)-3,6,7-trichloroquinoxalin-2-amine; 2-(tert-Butylamino)-3,6,7-trichloroquinoxaline 96%

Database IDs

• CAS Number: 281211-09-4
• MDL Number: MFCD09475905
• PubChem SID: 162040483
• PubChem CID: 20821165

CALCULATED PROPERTIES

• Acid pKa: 16.462141
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.452581
• LogD (pH = 7.4): 4.4525847
• Log P: 4.4525847
• Molar Refractivity: 77.239 cm^3
• Polarizability: 30.291906 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%