7-ethoxy-3H-phenoxazin-3-one pentafluorophenyl 2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}acetate

• ChemBase ID: 156000
• Molecular Formular: C37H25F5N2O7
• Molecular Mass: 704.595616
• Monoisotopic Mass: 704.15819225
• SMILES: CCOc1ccc2c(c1)oc1cc(=O)ccc1n2.c1ccc2c(c1)c1ccccc1C2COC(=O)NCC(=O)Oc1c(c(c(c(c1F)F)F)F)F
• Canonical SMILES: O=C(NCC(=O)Oc1c(F)c(F)c(c(c1F)F)F)OCC1c2ccccc2c2c1cccc2.CCOc1ccc2c(c1)oc1c(n2)ccc(=O)c1
• InChI: InChI=1S/C23H14F5NO4.C14H11NO3/c24-17-18(25)20(27)22(21(28)19(17)26)33-16(30)9-29-23(31)32-10-15-13-7-3-1-5-11(13)12-6-2-4-8-14(12)15;1-2-17-10-4-6-12-14(8-10)18-13-7-9(16)3-5-11(13)15-12/h1-8,15H,9-10H2,(H,29,31);3-8H,2H2,1H3
• InChIKey: ZOSYTBPPLWBBKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-ethoxy-3H-phenoxazin-3-one pentafluorophenyl 2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}acetate
• IUPAC Traditional name: ethoxyresorufin pentafluorophenyl 2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}acetate
• Synonyms: 7-Ethoxy-3H-phenoxazin-3-one; Ethoxyresorufin; O7-Ethylresorufin; Resorufin ethyl ether

Database IDs

• CAS Number: 5725-91-7
• MDL Number: MFCD00037661
• Beilstein Number: 225973
• PubChem SID: 162250138; 24869826
• PubChem CID: 16213031

CALCULATED PROPERTIES

• Acid pKa: 10.520953
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.9939113
• LogD (pH = 7.4): 4.9936237
• Log P: 4.993915
• Molar Refractivity: 105.7119 cm^3
• Polarizability: 40.591217 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: alcohols: soluble; DMF: soluble; DMSO: soluble
• Melting Point: 223-225 °C(lit.)
• Fluorescence: λex 464 nm; λem 540 nm in methanol(lit.); λex 571 nm; λem 585 nm in dealkylase(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥95% (UV)
• Suitability: suitable for fluorescence
• Empirical Formula (Hill Notation): C14H11NO3

DETAILS

Sigma Aldrich - 46121

Other Notes
Dealkylase substrate for the microfluorimetric analysis of microsomal cytochrome P-4501,2