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

• ChemBase ID: 100263
• Molecular Formular: C14H9F5N2O3S
• Molecular Mass: 380.289876
• Monoisotopic Mass: 380.02540426
• SMILES: s1c(nc(c1)C(=O)Oc1c(c(c(c(c1F)F)F)F)F)N1CCOCC1
• Canonical SMILES: O=C(c1csc(n1)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)6-5-25-14(20-6)21-1-3-23-4-2-21/h5H,1-4H2
• InChIKey: NABJYXXXUIZUOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 921939-02-8
• MDL Number: MFCD09817538
• PubChem SID: 162086613
• PubChem CID: 24229699

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.7666247
• LogD (pH = 7.4): 3.7666273
• Log P: 3.7666273
• Molar Refractivity: 76.7557 cm^3
• Polarizability: 27.98773 Å^3
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118-119.5°C

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: 97%