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

• ChemBase ID: 115308
• Molecular Formular: C13H8F3N3S
• Molecular Mass: 295.2829296
• Monoisotopic Mass: 295.03910293
• SMILES: n1c2c(c(C(F)(F)F)cc(n2)c2ccccc2)sc1N
• Canonical SMILES: Nc1sc2c(n1)nc(cc2C(F)(F)F)c1ccccc1
• InChI: InChI=1S/C13H8F3N3S/c14-13(15,16)8-6-9(7-4-2-1-3-5-7)18-11-10(8)20-12(17)19-11/h1-6H,(H2,17,18,19)
• InChIKey: QGJXVDRECTZYDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06385033
• PubChem SID: 162100267
• PubChem CID: 2608755

CALCULATED PROPERTIES

• Acid pKa: 15.801424
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.987049
• LogD (pH = 7.4): 3.987052
• Log P: 3.9870522
• Molar Refractivity: 71.4562 cm^3
• Polarizability: 27.1497 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 234 - 236°C
• Partition Coefficient: 3.71276
• Hydrophobicity(logP): 3.939

Product Information

• Purity: 95%