2-{7-fluoro-3-oxo-4-[(1,2,3-13C3)prop-2-yn-1-yl]-3,4-dihydro-2H-1,4-benzoxazin-6-yl}-2,3,4,5,6,7-hexahydro-1H-isoindole-1,3-dione

• ChemBase ID: 169059
• Molecular Formular: C19H15FN2O4
• Molecular Mass: 357.30976771
• Monoisotopic Mass: 357.1116497
• SMILES: c1(c(cc2c(N(C(=O)CO2)[13CH2][13C]#[13CH])c1)F)N1C(=O)C2=C(C1=O)CCCC2
• Canonical SMILES: [13CH]#[13C][13CH2]N1C(=O)COc2c1cc(c(c2)F)N1C(=O)C2=C(C1=O)CCCC2
• InChI: InChI=1S/C19H15FN2O4/c1-2-7-21-15-9-14(13(20)8-16(15)26-10-17(21)23)22-18(24)11-5-3-4-6-12(11)19(22)25/h1,8-9H,3-7,10H2/i1+1,2+1,7+1
• InChIKey: FOUWCSDKDDHKQP-BTCZPRMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{7-fluoro-3-oxo-4-[(1,2,3-^1^3C₃)prop-2-yn-1-yl]-3,4-dihydro-2H-1,4-benzoxazin-6-yl}-2,3,4,5,6,7-hexahydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 2-{7-fluoro-3-oxo-4-[(1,2,3-^1^3C₃)prop-2-yn-1-yl]-2H-1,4-benzoxazin-6-yl}-4,5,6,7-tetrahydroisoindole-1,3-dione
• Synonyms: 2-[7-Fluoro-3,4-dihydro-3-oxo-4-(2-propyn-1-yl)-2H-1,4-benzoxazin-6-yl]-4,5,6,7-tetrahydro-1H-isoindole-1,3(2H)-dione-13C3; Flumizin-13C3; Guillotine-13C3; Pledge-13C3; Flumioxazin-13C3

Database IDs

• PubChem SID: 162263191
• PubChem CID: 71316791

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4784484
• LogD (pH = 7.4): 1.4784629
• Log P: 1.4784632
• Molar Refractivity: 89.8193 cm^3
• Polarizability: 33.6587 Å^3
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - F500472

Labelled Flumioxazin (F500470). Herbicide.

REFERENCES

• Walker, L., et al.: J. Environ. Horticulture, 28, 8 (2010)
• Meyers, S., et al.: Weed Technol., 24, 495 (2010)