pentafluorophenyl 4-methyl-2H,3H,4H-pyrido[3,2-b][1,4]oxazine-7-carboxylate

• ChemBase ID: 100262
• Molecular Formular: C15H9F5N2O3
• Molecular Mass: 360.235576
• Monoisotopic Mass: 360.05333326
• SMILES: n1cc(cc2c1N(CCO2)C)C(=O)Oc1c(c(c(c(c1F)F)F)F)F
• Canonical SMILES: O=C(c1cnc2c(c1)OCCN2C)Oc1c(F)c(F)c(c(c1F)F)F
• InChI: InChI=1S/C15H9F5N2O3/c1-22-2-3-24-7-4-6(5-21-14(7)22)15(23)25-13-11(19)9(17)8(16)10(18)12(13)20/h4-5H,2-3H2,1H3
• InChIKey: WEFDLXWSZQWZNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentafluorophenyl 4-methyl-2H,3H,4H-pyrido[3,2-b][1,4]oxazine-7-carboxylate
• IUPAC Traditional name: pentafluorophenyl 4-methyl-2H,3H-pyrido[3,2-b][1,4]oxazine-7-carboxylate
• Synonyms: pentafluorophenyl 4-methyl-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine-7-carboxylate; Pentafluorophenyl 3,4-dihydro-4-methyl-2H-pyrido[3,2-b][1,4]oxazine-7-carboxylate; 3,4-Dihydro-4-methyl-7-[(pentafluorophenoxy)carbonyl]-2H-pyrido[3,2-b][1,4]oxazine; Perfluorophenyl 3,4-dihydro-4-methyl-2H-pyrido[3,2-b][1,4]oxazine-7-carboxylate 97%

Database IDs

• CAS Number: 921938-83-2
• MDL Number: MFCD09817508
• PubChem SID: 162086453
• PubChem CID: 24229652

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.4842875
• LogD (pH = 7.4): 3.5035717
• Log P: 3.5038238
• Molar Refractivity: 76.0223 cm^3
• Polarizability: 27.260477 Å^3
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129.5-132°C

Safety Information

• Storage Warning: Toxic/Harmful/Irritant

Product Information

• Purity: 97%