5-(thiophen-2-yl)-7-(trifluoromethyl)-[1,3]thiazolo[4,5-b]pyridin-2-amine

• ChemBase ID: 243641
• Molecular Formular: C11H6F3N3S2
• Molecular Mass: 301.3106496
• Monoisotopic Mass: 300.99552387
• SMILES: n1c2c(c(C(F)(F)F)cc(n2)c2sccc2)sc1N
• Canonical SMILES: Nc1sc2c(n1)nc(cc2C(F)(F)F)c1cccs1
• InChI: InChI=1S/C11H6F3N3S2/c12-11(13,14)5-4-6(7-2-1-3-18-7)16-9-8(5)19-10(15)17-9/h1-4H,(H2,15,16,17)
• InChIKey: UWISPEUQFVJAGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(thiophen-2-yl)-7-(trifluoromethyl)-[1,3]thiazolo[4,5-b]pyridin-2-amine
• IUPAC Traditional name: 5-(thiophen-2-yl)-7-(trifluoromethyl)-[1,3]thiazolo[4,5-b]pyridin-2-amine
• Synonyms: 5-thien-2-yl-7-(trifluoromethyl)[1,3]thiazolo[4,5-b]pyridin-2-amine

Database IDs

• MDL Number: MFCD05263794
• PubChem SID: 164299551
• PubChem CID: 5033213

CALCULATED PROPERTIES

• Acid pKa: 15.812552
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.764197
• LogD (pH = 7.4): 3.7642002
• Log P: 3.7642002
• Molar Refractivity: 68.3461 cm^3
• Polarizability: 25.950825 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 243 - 245°C
• Hydrophobicity(logP): 3.823

Product Information

• Purity: 95%