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

• ChemBase ID: 134402
• Molecular Formular: C19H13NO3
• Molecular Mass: 303.31142
• Monoisotopic Mass: 303.08954328
• SMILES: c1ccc(cc1)COc1ccc2c(c1)oc1cc(=O)ccc1n2
• Canonical SMILES: O=c1ccc2c(c1)oc1c(n2)ccc(c1)OCc1ccccc1
• InChI: InChI=1S/C19H13NO3/c21-14-6-8-16-18(10-14)23-19-11-15(7-9-17(19)20-16)22-12-13-4-2-1-3-5-13/h1-11H,12H2
• InChIKey: XNZRYTITWLGTJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(benzyloxy)-3H-phenoxazin-3-one
• IUPAC Traditional name: 7-(benzyloxy)phenoxazin-3-one
• Synonyms: 7-Benzyloxy-3H-phenoxazin-3-one; 7-Benzyloxyresorufin; O7-Benzylresorufin; Resorufin benzyl ether

Database IDs

• CAS Number: 87687-02-3
• MDL Number: MFCD00171613
• PubChem SID: 24891597; 162228678
• PubChem CID: 114982

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.6445565
• LogD (pH = 7.4): 3.6445565
• Log P: 3.6445565
• Molar Refractivity: 91.0195 cm^3
• Polarizability: 32.996246 Å^3
• Polar Surface Area: 47.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• 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 - B1532

Substrates
Fluorimetric substrate for cytochrome P450-linked enzymes.