6-[[3-(Trifluoromethyl)Phenyl]Sulfonyl]-2,4-Quinazolinediamine
[CAS# 51123-89-8]

Identification

• Name: 6-[[3-(Trifluoromethyl)Phenyl]Sulfonyl]-2,4-Quinazolinediamine
• Synonyms: [2-Amino-6-[3-(Trifluoromethyl)Phenyl]Sulfonyl-Quinazolin-4-Yl]Amine; 2,4-Quinazolinediamine, 6-[[3-(Trifluoromethyl)Phenyl]Sulfonyl]-; Nsc305784
• Molecular Formula: C₁₅H₁₁F₃N₄O₂S
• Molecular Weight: 368.33
• CAS Registry Number: 51123-89-8
• SMILES: C1=C(C=CC2=C1C(=NC(=N2)N)N)[S](C3=CC=CC(=C3)C(F)(F)F)(=O)=O
• InChI: 1S/C15H11F3N4O2S/c16-15(17,18)8-2-1-3-9(6-8)25(23,24)10-4-5-12-11(7-10)13(19)22-14(20)21-12/h1-7H,(H4,19,20,21,22)
• InChIKey: LMXPIDHKKSVTCS-UHFFFAOYSA-N

Properties

• Density: 1.558g/cm³ (Cal.)
• Boiling point: 641.994°C at 760 mmHg (Cal.)
• Flash point: 342.066°C (Cal.)

References

• (1): Philip Prathipati, Ngai Ling Ma* and Thomas H. Keller. Global Bayesian Models for the Prioritization of Antitubercular Agents, J. Chem. Inf. Model., 2008, 48 (12), pp 2362–2370