pentafluorophenyl 2-(pyridin-3-yl)-1,3-thiazole-4-carboxylate

• ChemBase ID: 97374
• Molecular Formular: C15H5F5N2O2S
• Molecular Mass: 372.269416
• Monoisotopic Mass: 371.99918951
• SMILES: Fc1c(c(c(c(c1F)OC(=O)c1csc(n1)c1cccnc1)F)F)F
• Canonical SMILES: O=C(c1csc(n1)c1cccnc1)Oc1c(F)c(F)c(c(c1F)F)F
• InChI: InChI=1S/C15H5F5N2O2S/c16-8-9(17)11(19)13(12(20)10(8)18)24-15(23)7-5-25-14(22-7)6-2-1-3-21-4-6/h1-5H
• InChIKey: LHRLGPDYSCUADI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentafluorophenyl 2-(pyridin-3-yl)-1,3-thiazole-4-carboxylate
• IUPAC Traditional name: pentafluorophenyl 2-(pyridin-3-yl)-1,3-thiazole-4-carboxylate
• Synonyms: pentafluorophenyl 2-pyrid-3-yl-1,3-thiazole-4-carboxylate; Pentafluorophenyl 2-pyridin-3-yl-1,3-thiazole-4-carboxylate 97%

Database IDs

• CAS Number: 906352-58-7
• MDL Number: MFCD09025821
• PubChem SID: 162083984
• PubChem CID: 18525705

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.988212
• LogD (pH = 7.4): 3.9997818
• Log P: 3.9999318
• Molar Refractivity: 86.724 cm^3
• Polarizability: 28.61682 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: 97%