7-methoxy-3H-phenoxazin-3-one

• ChemBase ID: 133778
• Molecular Formular: C13H9NO3
• Molecular Mass: 227.21546
• Monoisotopic Mass: 227.05824315
• SMILES: COc1ccc2c(c1)oc1cc(=O)ccc1n2
• Canonical SMILES: COc1ccc2c(c1)oc1c(n2)ccc(=O)c1
• InChI: InChI=1S/C13H9NO3/c1-16-9-3-5-11-13(7-9)17-12-6-8(15)2-4-10(12)14-11/h2-7H,1H3
• InChIKey: KNYYMGDYROYBRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methoxy-3H-phenoxazin-3-one
• IUPAC Traditional name: 7-methoxyphenoxazin-3-one
• Synonyms: 7-Methoxy-3H-phenoxazin-3-one; Methoxyresorufin; O7-Methylresorufin; Resorufin methyl ether; 7-Methoxy-3H-phenoxazin-3-one

Database IDs

• CAS Number: 5725-89-3
• MDL Number: MFCD00037663
• Beilstein Number: 209529
• PubChem SID: 162228055; 24885886; 24896665
• PubChem CID: 119220

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.9200833
• LogD (pH = 7.4): 1.9200834
• Log P: 1.9200834
• Molar Refractivity: 66.4069 cm^3
• Polarizability: 23.414867 Å^3
• Polar Surface Area: 47.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: alcohols: soluble; DMF: soluble; DMSO: soluble
• Melting Point: ≥220 °C(lit.)
• Fluorescence: 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: ≥98.0% (TLC); 98%
• Suitability: suitable for fluorescence
• Empirical Formula (Hill Notation): C13H9NO3

DETAILS

Sigma Aldrich - M1544

Biochem/physiol Actions
Fluorimetric substrate for cytochrome P450 linked enzymes.

Sigma Aldrich - 69125

Application
Used to differentiate isozymes of cytochrome P-450