pentafluorophenyl 2-(morpholin-4-yl)-1,3-thiazole-5-carboxylate

• ChemBase ID: 97377
• Molecular Formular: C14H9F5N2O3S
• Molecular Mass: 380.289876
• Monoisotopic Mass: 380.02540426
• SMILES: Fc1c(c(c(c(c1OC(=O)c1cnc(s1)N1CCOCC1)F)F)F)F
• Canonical SMILES: O=C(c1cnc(s1)N1CCOCC1)Oc1c(F)c(F)c(c(c1F)F)F
• InChI: InChI=1S/C14H9F5N2O3S/c15-7-8(16)10(18)12(11(19)9(7)17)24-13(22)6-5-20-14(25-6)21-1-3-23-4-2-21/h5H,1-4H2
• InChIKey: ZFWIQYGUHPHWEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentafluorophenyl 2-(morpholin-4-yl)-1,3-thiazole-5-carboxylate
• IUPAC Traditional name: pentafluorophenyl 2-(morpholin-4-yl)-1,3-thiazole-5-carboxylate
• Synonyms: pentafluorophenyl 2-morpholino-1,3-thiazole-5-carboxylate; Pentafluorophenyl 2-morpholin-4-yl-1,3-thiazole-5-carboxylate 97%

Database IDs

• CAS Number: 941716-88-7
• MDL Number: MFCD09966152
• PubChem SID: 162083987
• PubChem CID: 43811041

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.7132084
• LogD (pH = 7.4): 3.7132163
• Log P: 3.7132165
• Molar Refractivity: 76.9118 cm^3
• Polarizability: 27.991116 Å^3
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%