7-(pentyloxy)-3H-phenoxazin-3-one

• ChemBase ID: 132524
• Molecular Formular: C17H17NO3
• Molecular Mass: 283.32178
• Monoisotopic Mass: 283.12084341
• SMILES: CCCCCOc1ccc2c(c1)oc1cc(=O)ccc1n2
• Canonical SMILES: CCCCCOc1ccc2c(c1)oc1c(n2)ccc(=O)c1
• InChI: InChI=1S/C17H17NO3/c1-2-3-4-9-20-13-6-8-15-17(11-13)21-16-10-12(19)5-7-14(16)18-15/h5-8,10-11H,2-4,9H2,1H3
• InChIKey: ZPSOKQFFOYYPKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(pentyloxy)-3H-phenoxazin-3-one
• IUPAC Traditional name: 7-(pentyloxy)phenoxazin-3-one
• Synonyms: 7-Pentyloxy-3H-phenoxazin-3-one; O7-Pentylresorufin; Pentoxyresorufin; Resorufin pentyl ether; 7-(Pentyloxy)-3H-phenoxazin-3-one; 7-Pentoxyphenoxazone; 7-Pentoxyresorufin; O-Pentylresorufin; 7-(戊氧基)-3H-吩噁嗪-3-酮; 7-羟基吩噁嗪酮二戊醚

Database IDs

• CAS Number: 87687-03-4
• MDL Number: MFCD00037664
• Beilstein Number: 8394939
• PubChem SID: 162226801; 24898138
• PubChem CID: 107683

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.688551
• LogD (pH = 7.4): 3.6885512
• Log P: 3.6885512
• Molar Refractivity: 84.8815 cm^3
• Polarizability: 30.771955 Å^3
• Polar Surface Area: 47.89 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate
• Apperance: Red Solid
• Melting Point: 151-153°C

Safety Information

• Storage Condition: Refrigerator, Under Inert Atmosphere
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

DETAILS

Sigma Aldrich - P0928

Biochem/physiol Actions
Fluorimetric substrate for cytochrome P450 linked enzymes, CYP2B and CYP2B4.

Toronto Research Chemicals - P284200

A fluorescent indicator of Cytochrome P 450 activity.

REFERENCES

• Khurana, S., et al.: J. Hepatol., 49, 998 (2008)
• Lupp, A., et al.: Anal. Bioanal. Chem., 392, 1173 (2008)
• Gonzalez, J.,e t al.: Marine Environ. Res., 67, 183 (2008)